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

• ChemBase编号: 644003
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(n(nc(n1)CCOC)CC(F)(F)F)Cn1c(nc2c1cccc2)C
• Canonical SMILES: COCCc1nn(c(n1)Cn1c(C)nc2c1cccc2)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-11-20-12-5-3-4-6-13(12)23(11)9-15-21-14(7-8-25-2)22-24(15)10-16(17,18)19/h3-6H,7-10H2,1-2H3
• InChIKey: SAEIQPWYIUCNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1051846
• LogD (pH = 7.4): 2.734832
• Log P: 2.7558782
• 摩尔折射率: 97.5503 cm^3
• 极化性: 32.681664 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.23
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7