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

• ChemBase编号: 772725
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(nc(n(n1)CC)Cc1cc(c(cc1)O)Cl)C(c1ccccc1)O
• Canonical SMILES: CCn1nc(nc1Cc1ccc(c(c1)Cl)O)C(c1ccccc1)O
• InChI: InChI=1S/C18H18ClN3O2/c1-2-22-16(11-12-8-9-15(23)14(19)10-12)20-18(21-22)17(24)13-6-4-3-5-7-13/h3-10,17,23-24H,2,11H2,1H3
• InChIKey: OSNXFEBUJVPRQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.860478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9299898
• LogD (pH = 7.4): 3.8034034
• Log P: 3.931902
• 摩尔折射率: 105.5169 cm^3
• 极化性: 35.75489 Å^3
• 极化表面积: 71.17 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.63
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5