1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 764529
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C15H27N5O2S/c1-4-12-16-14(18-17-12)23-10-13(21)20-8-5-6-15(22,7-9-20)11-19(2)3/h22H,4-11H2,1-3H3,(H,16,17,18)
• InChIKey: WIRDRPCBCNJDMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.197134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7140007
• LogD (pH = 7.4): -1.171152
• Log P: -0.5019408
• 摩尔折射率: 94.5284 cm^3
• 极化性: 35.842876 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.1
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6