N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 758543
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)c1cc2n(ccc2cc1)C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(C)cc2)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H22N4O/c1-15(19-14-20(24-23-19)16-7-5-4-6-8-16)26(3)22(27)18-10-9-17-11-12-25(2)21(17)13-18/h4-15H,1-3H3,(H,23,24)
• InChIKey: NOMBIKDGVSYIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]indole-6-carboxamide
• 别名: N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8397524
• LogD (pH = 7.4): 3.8397596
• Log P: 3.839796
• 摩尔折射率: 108.1984 cm^3
• 极化性: 43.074337 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: 2.89
• LOG S: -4.28
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4