4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 453781
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(C2c3c([nH]cn3)CCN2CCC(F)(F)F)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C1N(CCC(F)(F)F)CCc2c1nc[nH]2
• InChI: InChI=1S/C19H22F3N3O/c1-26-16-10-13-4-2-3-12(13)9-14(16)18-17-15(23-11-24-17)5-7-25(18)8-6-19(20,21)22/h9-11,18H,2-8H2,1H3,(H,23,24)
• InChIKey: LVAJLZCDGAIEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-5-(3,3,3-trifluoropropyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-5-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2595963
• LogD (pH = 7.4): 3.1879604
• Log P: 3.2461717
• 摩尔折射率: 93.935 cm^3
• 极化性: 34.865192 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.25
• LOG S: -3.63
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4