N-[(2-chlorophenyl)methyl]-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 578213
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1[nH]c(=O)c(cc1)C(=O)NCc1c(Cl)cccc1)C)C
• Canonical SMILES: CN(C(c1c(C)nn(c1C)C)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H28ClN5O2/c1-14-21(16(3)29(5)27-14)15(2)28(4)13-18-10-11-19(23(31)26-18)22(30)25-12-17-8-6-7-9-20(17)24/h6-11,15H,12-13H2,1-5H3,(H,25,30)(H,26,31)
• InChIKey: VGUVANVATPJSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-6-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-6-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39360002
• LogD (pH = 7.4): 1.8926134
• Log P: 2.1131053
• 摩尔折射率: 137.0215 cm^3
• 极化性: 46.874973 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -5.53
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 7