[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate
Thuốc Gốc
Small Molecule
CTHH: C23H29FN4O4
PTK: 444.4992
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
444.4992
Monoisotopic mass
444.217283641
InChI
InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
InChI Key
InChIKey=QTPYRNAKLBXKNP-SFHVURJKSA-N
IUPAC Name
{1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate
Traditional IUPAC Name
{1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(2H-pyrazol-3-yl)carbamoyl]hexan-2-yl]carbamate
SMILES
[H][C@@](CCCC)(NC(=O)OCC1(CC2=CC=C(F)C=C2)CCC1)C(=O)C(=O)NC1=CC=NN1
Độ hòa tan
4.46e-03 g/l
logP
4.71
logS
-5
pKa (strongest acidic)
11.9
pKa (Strongest Basic)
1.86
PSA
113.18 Å2
Refractivity
117.71 m3·mol-1
Polarizability
46.28 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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