3-cyclobutyl-4-[2-(4-methoxyphenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 567667
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1(c(n[nH]c1=O)C1CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(n[nH]c1=O)C1CCC1
• InChI: InChI=1S/C15H19N3O2/c1-20-13-7-5-11(6-8-13)9-10-18-14(12-3-2-4-12)16-17-15(18)19/h5-8,12H,2-4,9-10H2,1H3,(H,17,19)
• InChIKey: JYFQDKDXGAKSLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.185383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7436373
• LogD (pH = 7.4): 2.7429879
• Log P: 2.7436457
• 摩尔折射率: 75.8933 cm^3
• 极化性: 29.19718 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 3.07
• LOG S: -3.82
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5