1-[4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 356369
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(scc(c1)CN1CCN(CCn2ncnc2)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C15H21N5OS/c1-13(21)15-8-14(10-22-15)9-19-4-2-18(3-5-19)6-7-20-12-16-11-17-20/h8,10-12H,2-7,9H2,1H3
• InChIKey: DLOZERQITXYBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5813974
• LogD (pH = 7.4): 0.66969466
• Log P: 0.77535236
• 摩尔折射率: 100.11 cm^3
• 极化性: 33.402767 Å^3
• 极化表面积: 54.26 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: 0
• Log P: -0.81
• LOG S: 0.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6