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

• ChemBase编号: 833694
• 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)Cc1ncccc1)CCc1ccccc1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1n[nH]c(c1CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C)C
• InChI: InChI=1S/C28H31N5O2/c1-19-16-26(34)27(28(35)32(4)18-24-20(2)30-31-21(24)3)25(14-13-22-10-6-5-7-11-22)33(19)17-23-12-8-9-15-29-23/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,30,31)
• InChIKey: ACBWWGGENZPPEU-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-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(2-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): 3.3171663
• LogD (pH = 7.4): 3.3370948
• Log P: 3.337354
• 摩尔折射率: 141.4339 cm^3
• 极化性: 52.17365 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -5.84
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 8