3-cyclohexyl-N-(1H-indol-6-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 778243
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H22N4O/c24-19(16-12-22-23-18(16)15-4-2-1-3-5-15)21-11-13-6-7-14-8-9-20-17(14)10-13/h6-10,12,15,20H,1-5,11H2,(H,21,24)(H,22,23)
• InChIKey: GKIAGFCKRGCASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(1H-indol-6-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(1H-indol-6-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(1H-indol-6-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.313481
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.419736
• LogD (pH = 7.4): 3.4193265
• Log P: 3.4198537
• 摩尔折射率: 95.2133 cm^3
• 极化性: 36.857098 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 3.91
• LOG S: -4.89
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4