N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 677803
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-7-13(21(3)19-11)10-18-17(22)16-9-12-8-14(23-4)5-6-15(12)20(16)2/h5-9H,10H2,1-4H3,(H,18,22)
• InChIKey: DOAJYYOLUQFMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.974359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3351867
• LogD (pH = 7.4): 1.3360239
• Log P: 1.3360345
• 摩尔折射率: 100.342 cm^3
• 极化性: 34.40819 Å^3
• 极化表面积: 61.08 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.52
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4