6-chloro-N,1-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 764319
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C18H21ClN4O/c1-12(2)23-11-13(9-20-23)10-21(3)18(24)17-7-14-5-6-15(19)8-16(14)22(17)4/h5-9,11-12H,10H2,1-4H3
• InChIKey: NRTMDHJSMCOXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,1-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(1-isopropylpyrazol-4-yl)methyl]-N,1-dimethylindole-2-carboxamide
• 别名: 6-chloro-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0433679
• LogD (pH = 7.4): 3.0434375
• Log P: 3.0434382
• 摩尔折射率: 108.2787 cm^3
• 极化性: 37.51965 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4