1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 630163
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n12c(N3CCN(Cc4cc(sc4)C(=O)C)CC3)ccnc1nnc2
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C16H18N6OS/c1-12(23)14-8-13(10-24-14)9-20-4-6-21(7-5-20)15-2-3-17-16-19-18-11-22(15)16/h2-3,8,10-11H,4-7,9H2,1H3
• InChIKey: LTALXCPQWTZHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4-[1,2,4]triazolo[4,3-a]pyrimidin-5-ylpiperazin-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7301827
• LogD (pH = 7.4): 0.056905963
• Log P: 0.086299695
• 摩尔折射率: 96.6431 cm^3
• 极化性: 34.706696 Å^3
• 极化表面积: 66.63 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: 0
• Log P: -0.06
• LOG S: -0.64
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4