1,7-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 360292
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20N4O/c1-15-5-3-6-17-13-19(24(2)20(15)17)21(26)22-14-16-7-9-18(10-8-16)25-12-4-11-23-25/h3-13H,14H2,1-2H3,(H,22,26)
• InChIKey: ZBWRNPNAOJCATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}indole-2-carboxamide
• 别名: 1,7-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.124052
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6136572
• LogD (pH = 7.4): 3.6137137
• Log P: 3.6137145
• 摩尔折射率: 103.9093 cm^3
• 极化性: 40.452534 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4