N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 665005
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1n[nH]cc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C17H20N4O/c1-4-14-11(3)13-8-10(2)7-12(16(13)20-14)9-18-17(22)15-5-6-19-21-15/h5-8,20H,4,9H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: XQKTWBGVXHAMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.424007
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3097048
• LogD (pH = 7.4): 3.3056986
• Log P: 3.3097582
• 摩尔折射率: 88.8037 cm^3
• 极化性: 33.749207 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: 2.35
• LOG S: -3.37
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4