N-ethyl-5-(1H-indol-1-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 650325
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H22N6O/c1-3-25(13-15-11-21-24(2)12-15)20(27)18-10-17(22-23-18)14-26-9-8-16-6-4-5-7-19(16)26/h4-12H,3,13-14H2,1-2H3,(H,22,23)
• InChIKey: JFXPJVALUFGKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1H-indol-1-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(indol-1-ylmethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-(1H-indol-1-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.550432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4372048
• LogD (pH = 7.4): 2.4343393
• Log P: 2.437326
• 摩尔折射率: 116.9831 cm^3
• 极化性: 40.21758 Å^3
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.17
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5