N3-cycloheptyl-1-cyclopropyl-N5-[2-(2-fluorophenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 532713
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCCc1c(F)cccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCCc1ccccc1F
• InChI: InChI=1S/C25H30FN3O3/c26-22-10-6-5-7-17(22)13-14-27-24(31)20-15-29(19-11-12-19)16-21(23(20)30)25(32)28-18-8-3-1-2-4-9-18/h5-7,10,15-16,18-19H,1-4,8-9,11-14H2,(H,27,31)(H,28,32)
• InChIKey: FWZHXCJEHZIQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-N5-[2-(2-fluorophenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-N5-[2-(2-fluorophenyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-N'-[2-(2-fluorophenyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.412488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.529992
• LogD (pH = 7.4): 3.5299926
• Log P: 3.5299926
• 摩尔折射率: 120.9079 cm^3
• 极化性: 45.953312 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: 2.51
• LOG S: -7.7
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7