3-cyclopropyl-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 753326
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: n1c(n[nH]c1CCSc1cc2c(OCCO2)cc1)C1CC1
• Canonical SMILES: C(Cc1[nH]nc(n1)C1CC1)Sc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17N3O2S/c1-2-10(1)15-16-14(17-18-15)5-8-21-11-3-4-12-13(9-11)20-7-6-19-12/h3-4,9-10H,1-2,5-8H2,(H,16,17,18)
• InChIKey: HZAFFMCHIUVEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.240376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9243648
• LogD (pH = 7.4): 2.9243197
• Log P: 2.924936
• 摩尔折射率: 83.3476 cm^3
• 极化性: 31.534838 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.28
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5