1-cyclohexyl-N3-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N3,N5-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 718600
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C)C1CCCCC1
• InChI: InChI=1S/C26H31N5O4/c1-27-25(33)22-16-30(19-8-5-4-6-9-19)17-23(24(22)32)26(34)29(2)14-18-13-28-31(15-18)20-10-7-11-21(12-20)35-3/h7,10-13,15-17,19H,4-6,8-9,14H2,1-3H3,(H,27,33)
• InChIKey: JYKACAUOFUXCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N3,N5-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N3,N5-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N'-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.177195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3402882
• LogD (pH = 7.4): 2.3403192
• Log P: 2.3403196
• 摩尔折射率: 133.8459 cm^3
• 极化性: 51.07986 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.29
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 6