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

• ChemBase编号: 328888
• 分子式: C16H16F3N7
• 平均质量: 363.3403496
• 单一同位素质量: 363.14192821
• SMILES: n1n(c(nc1C1CC1)CCn1nnnc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nnnn1CCc1nc(nn1c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C16H16F3N7/c1-10-21-23-24-25(10)9-8-14-20-15(11-2-3-11)22-26(14)13-6-4-12(5-7-13)16(17,18)19/h4-7,11H,2-3,8-9H2,1H3
• InChIKey: FCZIGKYXNRIGKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0646768
• LogD (pH = 7.4): 3.064816
• Log P: 3.0648177
• 摩尔折射率: 102.1474 cm^3
• 极化性: 32.358463 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5