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

• ChemBase编号: 775926
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)n1cccn1)C(C)C)C
• InChI: InChI=1S/C24H29N5O3/c1-16(2)12-25-23(31)20-14-28(17(3)4)15-21(22(20)30)24(32)26-13-18-7-5-8-19(11-18)29-10-6-9-27-29/h5-11,14-17H,12-13H2,1-4H3,(H,25,31)(H,26,32)
• InChIKey: YADDDPKCVLCACU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.940181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.492673
• LogD (pH = 7.4): 2.4927297
• Log P: 2.4927304
• 摩尔折射率: 124.3834 cm^3
• 极化性: 47.43958 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 1.64
• LOG S: -7.12
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6