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

• ChemBase编号: 818518
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H22N4O/c1-5-15-12(4)14-7-10(2)6-13(17(14)20-15)9-19-18(23)16-8-11(3)21-22-16/h6-8,20H,5,9H2,1-4H3,(H,19,23)(H,21,22)
• InChIKey: RCELDFATSJNTEW-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]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8720255
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9750915
• LogD (pH = 7.4): 2.9738505
• Log P: 2.975279
• 摩尔折射率: 93.6447 cm^3
• 极化性: 35.5094 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: 2.81
• LOG S: -3.86
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4