1-benzyl-N3-cyclopropyl-N5-[(3,4-difluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 338596
• 分子式: C24H21F2N3O3
• 平均质量: 437.4386464
• 单一同位素质量: 437.15509799
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1cc(c(cc1)F)F)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H21F2N3O3/c25-20-9-6-16(10-21(20)26)11-27-23(31)18-13-29(12-15-4-2-1-3-5-15)14-19(22(18)30)24(32)28-17-7-8-17/h1-6,9-10,13-14,17H,7-8,11-12H2,(H,27,31)(H,28,32)
• InChIKey: KDJYILYEPAAQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-cyclopropyl-N5-[(3,4-difluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-cyclopropyl-N5-[(3,4-difluorophenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-cyclopropyl-N'-(3,4-difluorobenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.778915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.864667
• LogD (pH = 7.4): 2.8646672
• Log P: 2.8646674
• 摩尔折射率: 115.3667 cm^3
• 极化性: 43.086758 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: 1.43
• LOG S: -7.3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7