1-benzyl-N3-cyclopropyl-4-oxo-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 857892
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)Cc1cscc1
• InChI: InChI=1S/C24H25N3O3S/c1-16(11-18-9-10-31-15-18)25-23(29)20-13-27(12-17-5-3-2-4-6-17)14-21(22(20)28)24(30)26-19-7-8-19/h2-6,9-10,13-16,19H,7-8,11-12H2,1H3,(H,25,29)(H,26,30)
• InChIKey: JZIKDDZGOSKWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-cyclopropyl-4-oxo-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-cyclopropyl-4-oxo-N5-[1-(thiophen-3-yl)propan-2-yl]pyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-cyclopropyl-N'-[1-methyl-2-(3-thienyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.744423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0649412
• LogD (pH = 7.4): 3.0649416
• Log P: 3.0649416
• 摩尔折射率: 121.2135 cm^3
• 极化性: 46.046204 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -6.63
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8