2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 380613
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CCCO1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H21N5O3S/c1-10-15-14(17-16-10)23-9-12(20)18-4-6-19(7-5-18)13(21)11-3-2-8-22-11/h11H,2-9H2,1H3,(H,15,16,17)
• InChIKey: ULCUAJYEFOKHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18580838
• LogD (pH = 7.4): -0.23416926
• Log P: -0.18514045
• 摩尔折射率: 87.6849 cm^3
• 极化性: 33.114002 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.31
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4