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

• ChemBase编号: 838514
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)N(C(c1c(nn(c1C)C)C)C)C
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C30H35N5O2/c1-20-18-27(36)29(30(37)33(5)22(3)28-21(2)32-34(6)23(28)4)26(13-12-24-10-8-7-9-11-24)35(20)19-25-14-16-31-17-15-25/h7-11,14-18,22H,12-13,19H2,1-6H3
• InChIKey: JLMAZQPOEFTIGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7719493
• LogD (pH = 7.4): 3.7958195
• Log P: 3.796133
• 摩尔折射率: 161.5909 cm^3
• 极化性: 55.776386 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -5.4
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8