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

• ChemBase编号: 631205
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H20N4O/c1-23(15-16-8-10-18(11-9-16)25-13-5-12-22-25)21(26)20-14-17-6-3-4-7-19(17)24(20)2/h3-14H,15H2,1-2H3
• InChIKey: XLLWHAWPQGNUFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.323912
• LogD (pH = 7.4): 3.3239684
• Log P: 3.3239691
• 摩尔折射率: 103.7648 cm^3
• 极化性: 40.53262 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.06
• LOG S: -3.47
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4