N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 430069
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)Cc1c(C)cccc1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccncc1)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C28H31N5O2/c1-18-8-6-7-9-23(18)15-25-27(28(35)32(5)17-24-20(3)30-31-21(24)4)26(34)14-19(2)33(25)16-22-10-12-29-13-11-22/h6-14H,15-17H2,1-5H3,(H,30,31)
• InChIKey: STGYPHZIRMOHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-2-(2-methylbenzyl)-4-oxo-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.042655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2997248
• LogD (pH = 7.4): 3.3244107
• Log P: 3.3247347
• 摩尔折射率: 142.3963 cm^3
• 极化性: 52.17048 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.0
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7