N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 547737
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-11-6-12(2)20-18(7-11)17(15(5)22-20)10-19(25)21-13(3)8-16-9-14(4)23-24-16/h6-7,9,13,22H,8,10H2,1-5H3,(H,21,25)(H,23,24)
• InChIKey: GMLLEGQOKMKGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.843852
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9081316
• LogD (pH = 7.4): 2.90944
• Log P: 2.9094567
• 摩尔折射率: 102.4563 cm^3
• 极化性: 39.413708 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: 2.67
• LOG S: -3.95
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5