3-{[3-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}phenol

• ChemBase编号: 366398
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: n1n(c(nc1C1CC1)Cc1cc(O)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1Cc1cccc(c1)O)C1CC1
• InChI: InChI=1S/C18H16FN3O/c19-14-6-8-15(9-7-14)22-17(20-18(21-22)13-4-5-13)11-12-2-1-3-16(23)10-12/h1-3,6-10,13,23H,4-5,11H2
• InChIKey: BKJDNYBYGZYMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.947029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.433452
• LogD (pH = 7.4): 4.432343
• Log P: 4.43357
• 摩尔折射率: 86.9773 cm^3
• 极化性: 32.845776 Å^3
• 极化表面积: 50.94 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: 1
• Log P: 2.9
• LOG S: -3.35
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4