5-methoxy-1,2-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1H-indole-3-carboxamide

• ChemBase编号: 479175
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NC(c1cnn(c1C)c1ccccn1)C)c(n2C)C
• InChI: InChI=1S/C23H25N5O2/c1-14(19-13-25-28(15(19)2)21-8-6-7-11-24-21)26-23(29)22-16(3)27(4)20-10-9-17(30-5)12-18(20)22/h6-14H,1-5H3,(H,26,29)
• InChIKey: BSRQUYKZQXRGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-1,2-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}indole-3-carboxamide
• 别名: 5-methoxy-1,2-dimethyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.84

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.596233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2149765
• LogD (pH = 7.4): 3.2151017
• Log P: 3.2151034
• 摩尔折射率: 118.3286 cm^3
• 极化性: 44.957787 Å^3
• 极化表面积: 73.97 Å^2