N-[(6-chloropyridin-3-yl)methyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 514124
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1ccc(nc1)Cl)C)C)C
• InChI: InChI=1S/C16H21ClN4O/c1-11(2)7-13-8-14(21(4)19-13)16(22)20(3)10-12-5-6-15(17)18-9-12/h5-6,8-9,11H,7,10H2,1-4H3
• InChIKey: OXVQBQXQDGGANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-3-isobutyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5135224
• LogD (pH = 7.4): 2.5136147
• Log P: 2.5136158
• 摩尔折射率: 100.4005 cm^3
• 极化性: 33.346687 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5