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

• ChemBase编号: 791113
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H25N5O2S/c1-3-9-21-10-8-18-4-6-19(7-5-18)13(20)11-22-14-15-12(2)16-17-14/h3-11H2,1-2H3,(H,15,16,17)
• InChIKey: BGNUSZFNNYWOQO-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-(2-propoxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-propoxyethyl)piperazin-1-yl]ethanone
• 别名: 1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(2-propoxyethyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.315049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11469037
• LogD (pH = 7.4): 0.8075472
• Log P: 0.771439
• 摩尔折射率: 89.9901 cm^3
• 极化性: 34.07924 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.22
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8