2-methyl-5-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazole

• ChemBase编号: 543258
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: n1c(n(nc1C1CCOCC1)CC(F)(F)F)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)c1nc(nn1CC(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C17H18F3N5O/c1-10-21-13-3-2-12(8-14(13)22-10)16-23-15(11-4-6-26-7-5-11)24-25(16)9-17(18,19)20/h2-3,8,11H,4-7,9H2,1H3,(H,21,22)
• InChIKey: BKLLGZYCLANWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.330765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3958583
• LogD (pH = 7.4): 3.0030038
• Log P: 3.0224488
• 摩尔折射率: 111.4135 cm^3
• 极化性: 34.504234 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4