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

• ChemBase编号: 842608
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H24FN5/c1-2-3-7-19-22-11-16(23-19)12-26-9-8-17-18(13-26)25-20(24-17)14-5-4-6-15(21)10-14/h4-6,10-11H,2-3,7-9,12-13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: CPYPHXVDVMCHIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.139148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3088387
• LogD (pH = 7.4): 3.017301
• Log P: 3.1765177
• 摩尔折射率: 110.9636 cm^3
• 极化性: 38.832207 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.84
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6