1-methyl-3-(2-methylpropyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 575261
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCOc1cccc2c1nc(C)cc2)C)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)12-17-13-18(25(4)24-17)21(26)22-10-11-27-19-7-5-6-16-9-8-15(3)23-20(16)19/h5-9,13-14H,10-12H2,1-4H3,(H,22,26)
• InChIKey: RPHPPDGVCAJWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.888002
• LogD (pH = 7.4): 2.891941
• Log P: 2.8919916
• 摩尔折射率: 116.247 cm^3
• 极化性: 41.359993 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7