5-(1H-indol-1-ylmethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 615678
• 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)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H22N6O/c1-13(9-16-10-14(2)22-23-16)21-20(27)18-11-17(24-25-18)12-26-8-7-15-5-3-4-6-19(15)26/h3-8,10-11,13H,9,12H2,1-2H3,(H,21,27)(H,22,23)(H,24,25)
• InChIKey: ZDGDZFWTGFLYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.680889
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.259465
• LogD (pH = 7.4): 2.2394419
• Log P: 2.261072
• 摩尔折射率: 105.875 cm^3
• 极化性: 40.220333 Å^3
• 极化表面积: 91.39 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: 3
• 质子供体: 3
• Log P: 1.38
• LOG S: -3.02
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 6