2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 789321
• 分子式: C17H22FN5OS
• 平均质量: 363.4528832
• 单一同位素质量: 363.15290957
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5OS/c1-2-15-19-17(21-20-15)25-12-16(24)23-9-3-8-22(10-11-23)14-6-4-13(18)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,19,20,21)
• InChIKey: VTTJIFPYBZESLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.246373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0223074
• LogD (pH = 7.4): 2.9904184
• Log P: 3.0468276
• 摩尔折射率: 99.8812 cm^3
• 极化性: 36.739048 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.48
• LOG S: -3.97
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5