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

• ChemBase编号: 403701
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCc2c(C1)nc([nH]2)c1cccnc1)Cl
• InChI: InChI=1S/C19H23ClN6/c1-2-3-6-17-22-16(18(20)25-17)12-26-9-7-14-15(11-26)24-19(23-14)13-5-4-8-21-10-13/h4-5,8,10H,2-3,6-7,9,11-12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: PSDVHJRJZLLJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.308422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8469695
• LogD (pH = 7.4): 2.0628605
• Log P: 2.1351986
• 摩尔折射率: 113.3962 cm^3
• 极化性: 40.186783 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.0
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6