N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 537910
• 分子式: C22H24ClN5O3
• 平均质量: 441.91066
• 单一同位素质量: 441.15676733
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)C1CCCC1
• InChI: InChI=1S/C22H24ClN5O3/c1-2-24-21(30)15-11-28(14-5-3-4-6-14)12-16(20(15)29)22(31)25-10-19-26-17-8-7-13(23)9-18(17)27-19/h7-9,11-12,14H,2-6,10H2,1H3,(H,24,30)(H,25,31)(H,26,27)
• InChIKey: KHUPFGDZRIXDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-cyclopentyl-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.095501
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9513948
• LogD (pH = 7.4): 2.062491
• Log P: 2.064205
• 摩尔折射率: 117.3142 cm^3
• 极化性: 45.839695 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -7.27
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 5