2-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole

• ChemBase编号: 517331
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN5/c1-2-9-25-11-8-21-18(25)13-24-10-7-16-17(12-24)23-19(22-16)14-3-5-15(20)6-4-14/h3-6,8,11H,2,7,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: YOEVVBYZMFZBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• 别名: 2-(4-chlorophenyl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.252806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.687423
• LogD (pH = 7.4): 2.9509296
• Log P: 3.0198236
• 摩尔折射率: 111.3009 cm^3
• 极化性: 39.20149 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.46
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5