3-[2-(2-hydroxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 368791
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(CCc2ccccc2O)n[nH]c1=O
• InChI: InChI=1S/C18H19N3O2/c1-13-5-4-6-14(11-13)12-21-17(19-20-18(21)23)10-9-15-7-2-3-8-16(15)22/h2-8,11,22H,9-10,12H2,1H3,(H,20,23)
• InChIKey: JWROPJWJPIUVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(2-hydroxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(2-hydroxyphenyl)ethyl]-4-(3-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.95247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8770406
• LogD (pH = 7.4): 3.8758893
• Log P: 3.8770554
• 摩尔折射率: 89.0199 cm^3
• 极化性: 33.761246 Å^3
• 极化表面积: 64.93 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: 3.55
• LOG S: -3.91
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5