1-benzyl-N3-[(5-chlorothiophen-2-yl)methyl]-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 741016
• 分子式: C22H20ClN3O3S
• 平均质量: 441.9305
• 单一同位素质量: 441.0913902
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1sc(cc1)Cl)C(=O)NC1CC1
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C22H20ClN3O3S/c23-19-9-8-16(30-19)10-24-21(28)17-12-26(11-14-4-2-1-3-5-14)13-18(20(17)27)22(29)25-15-6-7-15/h1-5,8-9,12-13,15H,6-7,10-11H2,(H,24,28)(H,25,29)
• InChIKey: INHQDDVKVZIDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-[(5-chlorothiophen-2-yl)methyl]-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-[(5-chlorothiophen-2-yl)methyl]-N5-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-[(5-chloro-2-thienyl)methyl]-N'-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.189909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.262185
• LogD (pH = 7.4): 3.2621849
• Log P: 3.2621856
• 摩尔折射率: 115.7885 cm^3
• 极化性: 44.328617 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: 1.62
• LOG S: -7.42
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7