N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 393081
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c12n(ncc1CNC(=O)c1sc3c(c1)CCCC3)cccn2
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H16N4OS/c21-16(14-8-11-4-1-2-5-13(11)22-14)18-9-12-10-19-20-7-3-6-17-15(12)20/h3,6-8,10H,1-2,4-5,9H2,(H,18,21)
• InChIKey: VMXDVBCZPNIAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.436642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9493184
• LogD (pH = 7.4): 2.9493368
• Log P: 2.949337
• 摩尔折射率: 96.6715 cm^3
• 极化性: 31.822134 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.67
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3