N-(1H-indol-6-ylmethyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 624816
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1cc2[nH]ccc2cc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1ccc2c(c1)[nH]cc2)C)C
• InChI: InChI=1S/C18H22N4O/c1-12(2)8-15-10-17(22(3)21-15)18(23)20-11-13-4-5-14-6-7-19-16(14)9-13/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,20,23)
• InChIKey: QDQWKVYJFQHVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-ylmethyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1H-indol-6-ylmethyl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(1H-indol-6-ylmethyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388269
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.782065
• LogD (pH = 7.4): 2.7821512
• Log P: 2.7821522
• 摩尔折射率: 102.8811 cm^3
• 极化性: 35.666325 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.59
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5