3-chloro-4-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)phenol

• ChemBase编号: 373176
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1c(cc(cc1)O)Cl
• Canonical SMILES: Oc1ccc(c(c1)Cl)c1nccn1c1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C19H16ClN5O/c1-12-22-18(24-23-12)10-13-2-4-14(5-3-13)25-9-8-21-19(25)16-7-6-15(26)11-17(16)20/h2-9,11,26H,10H2,1H3,(H,22,23,24)
• InChIKey: OYOIMAFZPXAUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)phenol
• IUPAC传统名: 3-chloro-4-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}imidazol-2-yl)phenol
• 别名: 3-chloro-4-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.524721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7234433
• LogD (pH = 7.4): 3.0233855
• Log P: 3.0632076
• 摩尔折射率: 122.668 cm^3
• 极化性: 39.21341 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 3.06
• LOG S: -3.9
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4