2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 714321
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c12c(n[nH]c2CCN(c2c(cc3c(n2)CCC3)C(=O)N)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H20FN5O/c22-14-5-1-4-13(9-14)19-16-11-27(8-7-18(16)25-26-19)21-15(20(23)28)10-12-3-2-6-17(12)24-21/h1,4-5,9-10H,2-3,6-8,11H2,(H2,23,28)(H,25,26)
• InChIKey: HNPAAWUOQKUIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.866731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5491996
• LogD (pH = 7.4): 3.1105793
• Log P: 3.1259394
• 摩尔折射率: 106.7571 cm^3
• 极化性: 39.763283 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3