2-{3-[1-propyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 527520
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(c2n(nc1)cc(cn2)CCO)c1nc(nn1CCC)Cc1sccc1
• Canonical SMILES: CCCn1nc(nc1c1cnn2c1ncc(c2)CCO)Cc1cccs1
• InChI: InChI=1S/C18H20N6OS/c1-2-6-23-18(21-16(22-23)9-14-4-3-8-26-14)15-11-20-24-12-13(5-7-25)10-19-17(15)24/h3-4,8,10-12,25H,2,5-7,9H2,1H3
• InChIKey: BJPITBYIKKPANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-propyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[2-propyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-{3-[1-propyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.728991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0816977
• LogD (pH = 7.4): 3.0817115
• Log P: 3.0817115
• 摩尔折射率: 134.0324 cm^3
• 极化性: 38.28924 Å^3
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 7