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

• ChemBase编号: 836529
• 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(Cc2ccncc2)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H24N6OS/c1-2-15-19-17(21-20-15)25-13-16(24)23-9-3-8-22(10-11-23)12-14-4-6-18-7-5-14/h4-7H,2-3,8-13H2,1H3,(H,19,20,21)
• InChIKey: RMYIHCXYNXIDIG-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.29
• LOG S: -1.63
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.2661174
• LogD (pH = 7.4): 1.1445662
• Log P: 1.1498127
• 摩尔折射率: 101.622 cm^3
• 极化性: 38.369728 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.280121
• 质子受体: 5
• 质子供体: 1