N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 719415
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H28N4O2/c1-6-25-13-17(11-22-25)12-24(9-10-27-5)21(26)20-16(4)18-14(2)7-8-15(3)19(18)23-20/h7-8,11,13,23H,6,9-10,12H2,1-5H3
• InChIKey: NWSQTKTVCZPTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.190658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2923558
• LogD (pH = 7.4): 3.2924302
• Log P: 3.292431
• 摩尔折射率: 120.3255 cm^3
• 极化性: 41.72326 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7