N,3,5-trimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 826677
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H22N4O/c1-15-8-9-20-19(12-15)16(2)21(24-20)22(27)25(3)14-17-6-4-7-18(13-17)26-11-5-10-23-26/h4-13,24H,14H2,1-3H3
• InChIKey: MXGRJGJAIPXSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• 别名: N,3,5-trimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.746869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1270785
• LogD (pH = 7.4): 4.127135
• Log P: 4.1271358
• 摩尔折射率: 108.9505 cm^3
• 极化性: 42.30156 Å^3
• 极化表面积: 53.92 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: 2.58
• LOG S: -4.02
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4