1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 755915
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C1(C(=O)N2Cc3c(n[nH]c3CC2)c2c3c(ccc2)cccc3)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c22-19(26)21(9-10-21)20(27)25-11-8-17-16(12-25)18(24-23-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H2,22,26)(H,23,24)
• InChIKey: UTCYPFUWLONLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.980783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9199497
• LogD (pH = 7.4): 1.920021
• Log P: 1.920022
• 摩尔折射率: 102.5108 cm^3
• 极化性: 41.29773 Å^3
• 极化表面积: 92.08 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: 1.44
• LOG S: -3.06
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3