4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 538257
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1nn(cc1C(Cc1cc2c(OCO2)cc1)C)CCc1nc[nH]c1
• Canonical SMILES: CC(c1nnn(c1)CCc1c[nH]cn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N5O2/c1-12(6-13-2-3-16-17(7-13)24-11-23-16)15-9-22(21-20-15)5-4-14-8-18-10-19-14/h2-3,7-10,12H,4-6,11H2,1H3,(H,18,19)
• InChIKey: WFCNFCRVWMUAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[2-(1H-imidazol-4-yl)ethyl]-1,2,3-triazole
• 别名: 4-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.373734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6776758
• LogD (pH = 7.4): 2.4514432
• Log P: 2.5212162
• 摩尔折射率: 99.3188 cm^3
• 极化性: 33.645454 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.38
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6