1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[2-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 419070
• 分子式: C25H30F3N3O3
• 平均质量: 477.5192096
• 单一同位素质量: 477.2239265
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(C(F)(F)F)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1C(F)(F)F)C1CCCC1)C)C
• InChI: InChI=1S/C25H30F3N3O3/c1-16(2)13-30(3)24(34)20-15-31(18-9-5-6-10-18)14-19(22(20)32)23(33)29-12-17-8-4-7-11-21(17)25(26,27)28/h4,7-8,11,14-16,18H,5-6,9-10,12-13H2,1-3H3,(H,29,33)
• InChIKey: MDHMTUCDTGKBTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0897546
• LogD (pH = 7.4): 4.089755
• Log P: 4.0897555
• 摩尔折射率: 124.1379 cm^3
• 极化性: 46.21532 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.8
• LOG S: -7.11
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6