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

• ChemBase编号: 763807
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1ccc(cc1)n1cccn1)C)C1CCCCC1
• InChI: InChI=1S/C25H29N5O3/c1-26-24(32)21-16-29(19-7-4-3-5-8-19)17-22(23(21)31)25(33)28(2)15-18-9-11-20(12-10-18)30-14-6-13-27-30/h6,9-14,16-17,19H,3-5,7-8,15H2,1-2H3,(H,26,32)
• InChIKey: UEWFOSBFRZCQAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.407493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4979334
• LogD (pH = 7.4): 2.4979901
• Log P: 2.4979908
• 摩尔折射率: 127.3827 cm^3
• 极化性: 48.553024 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -6.41
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6