3-(3-hydroxypropyl)-4-(2-phenylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 337174
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c(=O)[nH]nc1CCCO)c1c(c2ccccc2)cccc1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1c1ccccc1c1ccccc1
• InChI: InChI=1S/C17H17N3O2/c21-12-6-11-16-18-19-17(22)20(16)15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2,(H,19,22)
• InChIKey: OFZYZBLLYIRWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxypropyl)-4-(2-phenylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(3-hydroxypropyl)-4-(2-phenylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 4-biphenyl-2-yl-5-(3-hydroxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.638833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6773982
• LogD (pH = 7.4): 2.675117
• Log P: 2.6774273
• 摩尔折射率: 84.1327 cm^3
• 极化性: 33.43478 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.75
• LOG S: -3.71
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5