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

• ChemBase编号: 691582
• 分子式: C22H24F3N3O3
• 平均质量: 435.4394696
• 单一同位素质量: 435.1769763
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C22H24F3N3O3/c1-2-26-20(30)17-12-28(16-8-3-4-9-16)13-18(19(17)29)21(31)27-11-14-6-5-7-15(10-14)22(23,24)25/h5-7,10,12-13,16H,2-4,8-9,11H2,1H3,(H,26,30)(H,27,31)
• InChIKey: DLYXRPRMELBEID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.677288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9785838
• LogD (pH = 7.4): 2.9785838
• Log P: 2.978584
• 摩尔折射率: 110.2456 cm^3
• 极化性: 40.746616 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -7.66
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5