1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 726811
• 分子式: C24H29F3N4O3
• 平均质量: 478.5072696
• 单一同位素质量: 478.21917547
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C(F)(F)F)c1ncccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccccn1)C1CCCC1)C)C
• InChI: InChI=1S/C24H29F3N4O3/c1-15(2)12-30(3)23(34)18-14-31(16-8-4-5-9-16)13-17(20(18)32)22(33)29-21(24(25,26)27)19-10-6-7-11-28-19/h6-7,10-11,13-16,21H,4-5,8-9,12H2,1-3H3,(H,29,33)
• InChIKey: BBUFLENYMCOKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-N'-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.420915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2345526
• LogD (pH = 7.4): 3.239006
• Log P: 3.242759
• 摩尔折射率: 120.6805 cm^3
• 极化性: 45.38805 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -6.64
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6