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

• ChemBase编号: 695540
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O/c1-13-12-16-6-4-5-7-18(16)23(13)11-9-19(24)20-10-8-17-14(2)21-22-15(17)3/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: WENVXMPBRGUCKH-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-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.111102
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2718313
• LogD (pH = 7.4): 2.2751815
• Log P: 2.2752244
• 摩尔折射率: 97.49 cm^3
• 极化性: 37.648537 Å^3
• 极化表面积: 62.71 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: 2.6
• LOG S: -3.79
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6