N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 666820
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C19H20N4O/c24-19(18-16-8-1-2-9-17(16)21-22-18)20-13-14-6-5-7-15(12-14)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,13H2,(H,20,24)(H,21,22)
• InChIKey: PJXIRGREKRISST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide
• 别名: N-[3-(1-pyrrolidinyl)benzyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.222975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.90132
• LogD (pH = 7.4): 2.987176
• Log P: 2.994789
• 摩尔折射率: 96.2584 cm^3
• 极化性: 36.70944 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4