4-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1H-indole-2-carboxamide

• ChemBase编号: 510809
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c([nH]1)cccc2Cl)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H21ClN4O2/c1-3-23-12-13(10-20-23)11-22(7-8-25-2)18(24)17-9-14-15(19)5-4-6-16(14)21-17/h4-6,9-10,12,21H,3,7-8,11H2,1-2H3
• InChIKey: SHQWSMWLFDIKCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.987387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3561363
• LogD (pH = 7.4): 2.356201
• Log P: 2.3562117
• 摩尔折射率: 110.0067 cm^3
• 极化性: 38.30805 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: 0.87
• LOG S: -2.57
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7