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

• ChemBase编号: 839056
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-11-15(2)24(21-14)10-6-9-22(3)20(25)19-13-16-12-17(26-5)7-8-18(16)23(19)4/h7-8,11-13H,6,9-10H2,1-5H3
• InChIKey: GQFPATRACLJJSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9734188
• LogD (pH = 7.4): 1.9764397
• Log P: 1.9764783
• 摩尔折射率: 114.8527 cm^3
• 极化性: 39.94029 Å^3
• 极化表面积: 52.29 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: 0
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 6