3-(4-hydroxy-2-methylquinolin-3-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 574265
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CCc1c(c2c(nc1C)cccc2)O
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CCc1c(C)nc2c(c1O)cccc2)C)CC
• InChI: InChI=1S/C22H28N4O2/c1-5-16(6-2)26-22(14(3)13-23-26)25-20(27)12-11-17-15(4)24-19-10-8-7-9-18(19)21(17)28/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: ZHWAXDFCMMVFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-2-methylquinolin-3-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC传统名: 3-(4-hydroxy-2-methylquinolin-3-yl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]propanamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-3-(4-hydroxy-2-methylquinolin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.161345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.322685
• LogD (pH = 7.4): 4.323564
• Log P: 4.3243246
• 摩尔折射率: 122.1509 cm^3
• 极化性: 43.329613 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.28
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7