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

• ChemBase编号: 433345
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(7-14-8-12(2)20-21-14)19-18(23)17-10-13-9-15(24-4)5-6-16(13)22(17)3/h5-6,8-11H,7H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: LTRYUECFAHCROQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6875681
• LogD (pH = 7.4): 1.6888765
• Log P: 1.6888932
• 摩尔折射率: 94.4102 cm^3
• 极化性: 36.33308 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.99
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5