1-{2-[3-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 387280
• 分子式: C14H14FN7
• 平均质量: 299.3062632
• 单一同位素质量: 299.1294717
• SMILES: n1n(c(nc1C1CC1)CCn1nnnc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CCn1cnnn1)C1CC1
• InChI: InChI=1S/C14H14FN7/c15-11-2-1-3-12(8-11)22-13(6-7-21-9-16-19-20-21)17-14(18-22)10-4-5-10/h1-3,8-10H,4-7H2
• InChIKey: ZCDCLFBPRGPHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[5-cyclopropyl-2-(3-fluorophenyl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 1-{2-[3-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0954583
• LogD (pH = 7.4): 2.0955966
• Log P: 2.0955982
• 摩尔折射率: 91.9494 cm^3
• 极化性: 29.147266 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.54
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5