3-(2-methyl-1H-indol-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]propanamide

• ChemBase编号: 631706
• 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)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-13(10-17-11-14(2)21-22-17)20-19(24)8-9-23-15(3)12-16-6-4-5-7-18(16)23/h4-7,11-13H,8-10H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: IYHIAFAAPWEOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.847658
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1822126
• LogD (pH = 7.4): 2.183521
• Log P: 2.183538
• 摩尔折射率: 96.747 cm^3
• 极化性: 37.729763 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: 2.74
• LOG S: -3.91
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6