5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 619844
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2CCc2cccs2)[nH]c2n1ncn2
• InChI: InChI=1S/C17H21N5OS/c23-16-10-13(20-17-18-12-19-22(16)17)11-21-8-2-1-4-14(21)6-7-15-5-3-9-24-15/h3,5,9-10,12,14H,1-2,4,6-8,11H2,(H,18,19,20)
• InChIKey: JHTQZJXBJQTVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}methyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.42527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53419536
• LogD (pH = 7.4): 2.3074598
• Log P: 3.1586328
• 摩尔折射率: 98.1353 cm^3
• 极化性: 35.717484 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.45
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5