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

• ChemBase编号: 649504
• 分子式: C14H14F3N5
• 平均质量: 309.2896696
• 单一同位素质量: 309.12013013
• SMILES: n1(c(nc(n1)C)CCn1cnc2c1cccc2)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)CCn1cnc2c1cccc2)CC(F)(F)F
• InChI: InChI=1S/C14H14F3N5/c1-10-19-13(22(20-10)8-14(15,16)17)6-7-21-9-18-11-4-2-3-5-12(11)21/h2-5,9H,6-8H2,1H3
• InChIKey: QFRBPVRUDJJJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4330826
• LogD (pH = 7.4): 2.74112
• Log P: 2.7475817
• 摩尔折射率: 86.6562 cm^3
• 极化性: 28.291561 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.57
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5