3-[5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol

• ChemBase编号: 530417
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: c12C(N(CCC(F)(F)F)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCC(F)(F)F)CCc2c1nc[nH]2
• InChI: InChI=1S/C15H16F3N3O/c16-15(17,18)5-7-21-6-4-12-13(20-9-19-12)14(21)10-2-1-3-11(22)8-10/h1-3,8-9,14,22H,4-7H2,(H,19,20)
• InChIKey: QCAGBLWJCIHMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• IUPAC传统名: 3-[5-(3,3,3-trifluoropropyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• 别名: 3-[5-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.385661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.305924
• LogD (pH = 7.4): 2.154891
• Log P: 2.2133865
• 摩尔折射率: 76.5715 cm^3
• 极化性: 28.36803 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.15
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3