5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 481021
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: n1(nc(nc1CC1CC1)C1COCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CC1CC1)C1COCC1
• InChI: InChI=1S/C16H18FN3O/c17-13-2-1-3-14(9-13)20-15(8-11-4-5-11)18-16(19-20)12-6-7-21-10-12/h1-3,9,11-12H,4-8,10H2
• InChIKey: XGSPUZSVZIHDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.128208
• LogD (pH = 7.4): 3.1283622
• Log P: 3.128364
• 摩尔折射率: 78.8453 cm^3
• 极化性: 29.995085 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.48
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4