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

• ChemBase编号: 529867
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(n[nH]c1=O)C1CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C14H17N3O2/c1-19-12-6-2-10(3-7-12)8-9-17-13(11-4-5-11)15-16-14(17)18/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,16,18)
• InChIKey: NAMQRTAHUSMNCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.185382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2990687
• LogD (pH = 7.4): 2.2984192
• Log P: 2.299077
• 摩尔折射率: 71.2923 cm^3
• 极化性: 27.359528 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: 2.51
• LOG S: -3.24
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5