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

• ChemBase编号: 703135
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)ccc(c2)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-21-12-14(11-20-21)13-23(7-8-25-3)19(24)18-10-15-9-16(26-4)5-6-17(15)22(18)2/h5-6,9-12H,7-8,13H2,1-4H3
• InChIKey: JNKVJUXZSYLWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(2-methoxyethyl)-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]indole-2-carboxamide
• 别名: 5-methoxy-N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4612834
• LogD (pH = 7.4): 1.4613628
• Log P: 1.4613638
• 摩尔折射率: 111.8132 cm^3
• 极化性: 38.86448 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.15
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7