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

• ChemBase编号: 779607
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(n(nc1C1COCC1)CCc1[nH]cnc1)C1CC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)C1CC1)CCc1cnc[nH]1
• InChI: InChI=1S/C14H19N5O/c1-2-10(1)14-17-13(11-4-6-20-8-11)18-19(14)5-3-12-7-15-9-16-12/h7,9-11H,1-6,8H2,(H,15,16)
• InChIKey: FJJYEIWZECLGEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07628057
• LogD (pH = 7.4): 0.44933754
• Log P: 0.6270434
• 摩尔折射率: 86.9058 cm^3
• 极化性: 28.184368 Å^3
• 极化表面积: 68.62 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: -0.79
• LOG S: -1.83
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5