(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 750460
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c12C(c3cc(c(OC(C)C)cc3)CO)NCCc2[nH]cn1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H21N3O2/c1-10(2)21-14-4-3-11(7-12(14)8-20)15-16-13(5-6-17-15)18-9-19-16/h3-4,7,9-10,15,17,20H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: ZFWFVDVNGGMPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-isopropoxyphenyl)methanol
• 别名: [2-isopropoxy-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 12.935766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.65276605
• LogD (pH = 7.4): 0.7211841
• Log P: 1.010576
• 摩尔折射率: 81.8405 cm^3
• 极化性: 31.626251 Å^3
• 极化表面积: 70.17 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: 4
• 质子供体: 3
• Log P: 0.47
• LOG S: -0.69
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4