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

• ChemBase编号: 658194
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H24N6OS/c1-3-15-19-17(21-20-15)25-12-16(24)23-8-4-7-22(9-10-23)14-5-6-18-11-13(14)2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: ZXOPWUXDAHJFBG-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-(3-methylpyridin-4-yl)-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-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.1954155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1528684
• LogD (pH = 7.4): 1.1618567
• Log P: 1.0785267
• 摩尔折射率: 102.5491 cm^3
• 极化性: 37.91466 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.42
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5