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

• ChemBase编号: 794536
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-11(8-14-9-12(2)21-22-14)19-18(23)10-16-13(3)20-17-7-5-4-6-15(16)17/h4-7,9,11,20H,8,10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: ROLULSBTHSHNMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.818197
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8812889
• LogD (pH = 7.4): 1.8825973
• Log P: 1.882614
• 摩尔折射率: 92.3739 cm^3
• 极化性: 35.882843 Å^3
• 极化表面积: 73.57 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: 2
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.17
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5