4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-phenylethyl]phenol

• ChemBase编号: 424820
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c([nH]nc1C1CC1)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CC(c1[nH]nc(n1)C1CC1)c1ccccc1
• InChI: InChI=1S/C19H19N3O/c23-16-10-6-13(7-11-16)12-17(14-4-2-1-3-5-14)19-20-18(21-22-19)15-8-9-15/h1-7,10-11,15,17,23H,8-9,12H2,(H,20,21,22)
• InChIKey: UCVFQJUZBLPGDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.510503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7131577
• LogD (pH = 7.4): 4.7102
• Log P: 4.713485
• 摩尔折射率: 91.3571 cm^3
• 极化性: 34.288105 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.65
• LOG S: -3.11
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5