4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 700812
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2c3c(nccc3)ccc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C23H22N4O/c1-16-14-17(2)27(25-16)20-11-9-18(10-12-20)23(28)26(3)15-19-6-4-8-22-21(19)7-5-13-24-22/h4-14H,15H2,1-3H3
• InChIKey: HLKOKNUKBQFKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(5-quinolinylmethyl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5507178
• LogD (pH = 7.4): 3.5698667
• Log P: 3.570116
• 摩尔折射率: 111.5666 cm^3
• 极化性: 43.706654 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4