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

• ChemBase编号: 666076
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc2c(OCO2)cc1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1c1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C20H23N5O2/c1-2-7-24-9-6-21-18(24)11-25-8-5-15-19(23-12-22-15)20(25)14-3-4-16-17(10-14)27-13-26-16/h3-4,6,9-10,12,20H,2,5,7-8,11,13H2,1H3,(H,22,23)
• InChIKey: HYCPMFMLZXIJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{[4-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• 别名: 4-(1,3-benzodioxol-5-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: 12.938901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6537702
• LogD (pH = 7.4): 1.8887714
• Log P: 1.9506714
• 摩尔折射率: 101.5193 cm^3
• 极化性: 39.132473 Å^3
• 极化表面积: 68.2 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.56
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5