4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C16H17F2N5O2
PTK: 349.3353
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H17F2N5O2
Phân tử khối
349.3353
Monoisotopic mass
349.135031223
InChI
InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
InChI Key
InChIKey=KOMNQBZWMCFDTQ-VIFPVBQESA-N
IUPAC Name
4-C-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3,4-dicarboxamide
Traditional IUPAC Name
4-C-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3,4-dicarboxamide
SMILES
[H][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F
Độ hòa tan
7.61e-02 g/l
logP
1.08
logS
-3.7
pKa (strongest acidic)
9.08
pKa (Strongest Basic)
9.72
PSA
98.91 Å2
Refractivity
89.25 m3·mol-1
Polarizability
33.35 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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