1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-6-methoxyhexan-1-one

• ChemBase编号: 317062
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-25-12-4-2-3-5-18(24)23-11-10-16-17(13-23)22-19(21-16)14-6-8-15(20)9-7-14/h6-9H,2-5,10-13H2,1H3,(H,21,22)
• InChIKey: UYCOUZHTCAZLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-6-methoxyhexan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-6-methoxyhexan-1-one
• 别名: 2-(4-chlorophenyl)-5-(6-methoxyhexanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4698446
• LogD (pH = 7.4): 2.7012143
• Log P: 2.7052317
• 摩尔折射率: 109.6182 cm^3
• 极化性: 38.856197 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.43
• LOG S: -3.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7