5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 793790
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H18ClN3O/c18-13-4-2-12(3-5-13)17(7-1-8-17)16(22)21-9-6-14-15(10-21)20-11-19-14/h2-5,11H,1,6-10H2,(H,19,20)
• InChIKey: IVFFOIHXSPPVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8226529
• LogD (pH = 7.4): 2.3372836
• Log P: 2.3539548
• 摩尔折射率: 86.003 cm^3
• 极化性: 33.08304 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.55
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2