N5-tert-butyl-N3-methyl-4-oxo-1-(propan-2-yl)-N3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 436155
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H31N5O3/c1-17(2)29-15-20(23(32)27-25(3,4)5)22(31)21(16-29)24(33)28(6)14-18-8-10-19(11-9-18)30-13-7-12-26-30/h7-13,15-17H,14H2,1-6H3,(H,27,32)
• InChIKey: BMYLRNWQVMZLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-tert-butyl-N3-methyl-4-oxo-1-(propan-2-yl)-N3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-tert-butyl-1-isopropyl-N3-methyl-4-oxo-N3-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N'-(tert-butyl)-1-isopropyl-N-methyl-4-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.175832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5260055
• LogD (pH = 7.4): 2.5260623
• Log P: 2.526063
• 摩尔折射率: 129.3415 cm^3
• 极化性: 49.280125 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -6.39
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6