1-methyl-3-(2-methylpropyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 318116
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCNc1ncccc1C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCNc1ncccc1C)C)C
• InChI: InChI=1S/C17H25N5O/c1-12(2)10-14-11-15(22(4)21-14)17(23)20-9-8-19-16-13(3)6-5-7-18-16/h5-7,11-12H,8-10H2,1-4H3,(H,18,19)(H,20,23)
• InChIKey: YURVOMWPNHFAFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.425328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8706867
• LogD (pH = 7.4): 1.953151
• Log P: 2.1236227
• 摩尔折射率: 104.6626 cm^3
• 极化性: 34.310604 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.03
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7