2-{5-[(1-propyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 513742
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(C2N(Cc3n(ccn3)CCC)CCc3c2nc[nH]3)nc2c([nH]1)cccc2
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1c1nc3c([nH]1)cccc3)nc[nH]2
• InChI: InChI=1S/C20H23N7/c1-2-9-26-11-8-21-17(26)12-27-10-7-16-18(23-13-22-16)19(27)20-24-14-5-3-4-6-15(14)25-20/h3-6,8,11,13,19H,2,7,9-10,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: NLVWSCWKAOUQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1-propyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{5-[(1-propylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,3-benzodiazole
• 别名: 4-(1H-benzimidazol-2-yl)-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: 11.240503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66049504
• LogD (pH = 7.4): 1.9351726
• Log P: 1.9912411
• 摩尔折射率: 104.1401 cm^3
• 极化性: 40.99107 Å^3
• 极化表面积: 78.42 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.56
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 5