[1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

• ChemBase编号: 718064
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(nc(n(n1)C)CCOc1ccccc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nc(n(n1)C)CCOc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-21-16(12-13-23-15-10-6-3-7-11-15)19-18(20-21)17(22)14-8-4-2-5-9-14/h2-11,17,22H,12-13H2,1H3
• InChIKey: LZXXYRLAUDRZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol
• IUPAC传统名: [1-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl](phenyl)methanol
• 别名: [1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.396581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1701443
• LogD (pH = 7.4): 3.170178
• Log P: 3.170183
• 摩尔折射率: 99.9222 cm^3
• 极化性: 33.93474 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.78
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6