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

• ChemBase编号: 560596
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H27N5O3/c1-4-24-22(30)19-14-27(13-16(2)3)15-20(21(19)29)23(31)25-12-17-6-8-18(9-7-17)28-11-5-10-26-28/h5-11,14-16H,4,12-13H2,1-3H3,(H,24,30)(H,25,31)
• InChIKey: KDPNFZJACCMSAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.076098
• LogD (pH = 7.4): 2.0761547
• Log P: 2.0761554
• 摩尔折射率: 119.9646 cm^3
• 极化性: 45.59891 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: 1.33
• LOG S: -6.64
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6