4-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]azepane

• ChemBase编号: 837224
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1(c(nc(n1)COc1ccccc1)C1CCNCCC1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1C1CCNCCC1)COc1ccccc1)(F)F
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)12-24-16(13-5-4-9-21-10-8-13)22-15(23-24)11-25-14-6-2-1-3-7-14/h1-3,6-7,13,21H,4-5,8-12H2
• InChIKey: RQVHBWYOXFKASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]azepane
• IUPAC传统名: 4-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]azepane
• 别名: 4-[3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08739861
• LogD (pH = 7.4): 0.5107489
• Log P: 3.264978
• 摩尔折射率: 99.6454 cm^3
• 极化性: 32.997482 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.51
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6