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

• ChemBase编号: 440334
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCCn1nc(cc1C)C)CCc1ccccc1
• Canonical SMILES: Cc1cc(n(n1)CCNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)C
• InChI: InChI=1S/C28H31N5O2/c1-20-17-22(3)33(31-20)16-15-30-28(35)27-25(10-9-23-7-5-4-6-8-23)32(21(2)18-26(27)34)19-24-11-13-29-14-12-24/h4-8,11-14,17-18H,9-10,15-16,19H2,1-3H3,(H,30,35)
• InChIKey: VZMSJBCALRWJOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.110336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2079585
• LogD (pH = 7.4): 3.2328038
• Log P: 3.2331297
• 摩尔折射率: 151.7518 cm^3
• 极化性: 52.175552 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -7.03
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 9