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

• ChemBase编号: 473597
• 分子式: C16H16F3N7
• 平均质量: 363.3403496
• 单一同位素质量: 363.14192821
• SMILES: n1c(n(nc1C1CC1)CC(F)(F)F)c1ccc(Cn2nnnc2C)cc1
• Canonical SMILES: Cc1nnnn1Cc1ccc(cc1)c1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C16H16F3N7/c1-10-21-23-24-25(10)8-11-2-4-13(5-3-11)15-20-14(12-6-7-12)22-26(15)9-16(17,18)19/h2-5,12H,6-9H2,1H3
• InChIKey: IAFXVLYZVAARRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-({4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl}methyl)-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{4-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]benzyl}-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): 3.1762576
• LogD (pH = 7.4): 3.1763043
• Log P: 3.176305
• 摩尔折射率: 123.2407 cm^3
• 极化性: 32.36795 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: 1.81
• LOG S: -3.4
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6