6-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 475733
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H20N4O2S/c23-6-5-12-7-19-17-15(9-21-22(17)10-12)18(24)20-8-13-11-25-16-4-2-1-3-14(13)16/h7,9-11,23H,1-6,8H2,(H,20,24)
• InChIKey: MZNIHQTYHNCREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.724481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3382058
• LogD (pH = 7.4): 2.3382072
• Log P: 2.3382092
• 摩尔折射率: 108.4583 cm^3
• 极化性: 36.05755 Å^3
• 极化表面积: 79.52 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: 2
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 5