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

• ChemBase编号: 638714
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCCc1c(C)nn(c1C)CC)c(n2C)C
• InChI: InChI=1S/C21H28N4O2/c1-7-25-14(3)17(13(2)23-25)10-11-22-21(26)20-15(4)24(5)19-9-8-16(27-6)12-18(19)20/h8-9,12H,7,10-11H2,1-6H3,(H,22,26)
• InChIKey: UDMDBJWJJLJFIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.629429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5382884
• LogD (pH = 7.4): 2.5405946
• Log P: 2.5406241
• 摩尔折射率: 120.39 cm^3
• 极化性: 41.620754 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6