N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-indol-3-yl)-N-methylpropanamide

• ChemBase编号: 536078
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CN(C(=O)CCc1c[nH]c2c1cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O/c1-13-16(14(2)22-21-13)10-11-23(3)19(24)9-8-15-12-20-18-7-5-4-6-17(15)18/h4-7,12,20H,8-11H2,1-3H3,(H,21,22)
• InChIKey: OEZSWGHEIRSNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-indol-3-yl)-N-methylpropanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-indol-3-yl)-N-methylpropanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-indol-3-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.143309
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4395912
• LogD (pH = 7.4): 2.4429412
• Log P: 2.442984
• 摩尔折射率: 97.4649 cm^3
• 极化性: 37.728928 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.79
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 6