2-butyl-5-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1H-imidazole

• ChemBase编号: 430072
• 分子式: C14H20ClN5
• 平均质量: 293.7951
• 单一同位素质量: 293.14072335
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H20ClN5/c1-2-3-4-13-18-12(14(15)19-13)8-20-6-5-10-11(7-20)17-9-16-10/h9H,2-8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: WIDDRBGUIZGKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-butyl-4-chloro-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3H-imidazole
• 别名: 5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.317371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1621074
• LogD (pH = 7.4): 1.194081
• Log P: 1.3281008
• 摩尔折射率: 80.4515 cm^3
• 极化性: 30.831923 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 1.5
• LOG S: -1.62
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5