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

• ChemBase编号: 517632
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-21(9-5-6-14-12-20-22(2)13-14)19(24)18-11-15-10-16(25-4)7-8-17(15)23(18)3/h7-8,10-13H,5-6,9H2,1-4H3
• InChIKey: UVZVFYCUBOHOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,1-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]indole-2-carboxamide
• 别名: 5-methoxy-N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): 2.241465
• LogD (pH = 7.4): 2.2415679
• Log P: 2.2415693
• 摩尔折射率: 110.1257 cm^3
• 极化性: 38.17508 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: 0.88
• LOG S: -2.43
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 6