N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 579832
• 分子式: C14H17ClN4O
• 平均质量: 292.76398
• 单一同位素质量: 292.10908886
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CCC(C(=O)N(Cc1cccnc1Cl)C)n1cccn1
• InChI: InChI=1S/C14H17ClN4O/c1-3-12(19-9-5-8-17-19)14(20)18(2)10-11-6-4-7-16-13(11)15/h4-9,12H,3,10H2,1-2H3
• InChIKey: PPXSXROBFGCMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9416926
• LogD (pH = 7.4): 1.9418064
• Log P: 1.9418079
• 摩尔折射率: 90.0013 cm^3
• 极化性: 30.04077 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: 1.27
• LOG S: -2.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5