N-[(2-chloropyridin-3-yl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

• ChemBase编号: 428349
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2c(nccc2)Cl)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C20H21ClN4O/c1-14-11-15(2)25(23-14)12-16-6-8-17(9-7-16)20(26)24(3)13-18-5-4-10-22-19(18)21/h4-11H,12-13H2,1-3H3
• InChIKey: SIHZKAMMDRDWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0827465
• LogD (pH = 7.4): 3.0854905
• Log P: 3.0855255
• 摩尔折射率: 116.5088 cm^3
• 极化性: 39.15503 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: 1.87
• LOG S: -3.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5