N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C21H17ClN4O
PTK: 376.839
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
376.839
Monoisotopic mass
376.109088893
InChI
InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
InChI Key
InChIKey=PDJZASCRQRBYQS-UHFFFAOYSA-N
IUPAC Name
N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
Traditional IUPAC Name
N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
SMILES
ClC1=CC(=CC=C1)C1=CNN=C1C1=CNC(=C1)C(=O)NCC1=CC=CC=C1
Độ hòa tan
2.60e-03 g/l
logP
4.36
logS
-5.2
pKa (strongest acidic)
11.61
pKa (Strongest Basic)
1.63
PSA
73.57 Å2
Refractivity
107.67 m3·mol-1
Polarizability
39.59 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
2
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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