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

• ChemBase编号: 848794
• 分子式: C21H25F3N4O3
• 平均质量: 438.4434096
• 单一同位素质量: 438.18787534
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1cccnc1)C(C)C
• InChI: InChI=1S/C21H25F3N4O3/c1-4-5-9-26-19(30)15-11-28(13(2)3)12-16(17(15)29)20(31)27-18(21(22,23)24)14-7-6-8-25-10-14/h6-8,10-13,18H,4-5,9H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: CHINAEXYOHSXDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2225795
• LogD (pH = 7.4): 2.2782857
• Log P: 2.2836986
• 摩尔折射率: 109.1145 cm^3
• 极化性: 40.6311 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -6.11
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5