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

• ChemBase编号: 755213
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(C2N(Cc3c(nc[nH]3)C)CCc3c2nc[nH]3)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H18ClN5O2/c1-10-14(22-7-20-10)6-24-3-2-13-17(23-8-21-13)18(24)11-4-15-16(5-12(11)19)26-9-25-15/h4-5,7-8,18H,2-3,6,9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: ZWACPSMIALKLCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.906302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.108576864
• LogD (pH = 7.4): 1.3373128
• Log P: 1.4299146
• 摩尔折射率: 97.2968 cm^3
• 极化性: 37.361923 Å^3
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.85
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 3