N-[(5-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 856447
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1sc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N6OS/c1-12(24)18-9-13-8-14-10-22(6-7-23(14)21-13)11-15-2-3-17(25-15)16-4-5-19-20-16/h2-5,8H,6-7,9-11H2,1H3,(H,18,24)(H,19,20)
• InChIKey: CMKCIOCQOIVWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-[(5-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.310686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16820508
• LogD (pH = 7.4): 1.050015
• Log P: 1.088386
• 摩尔折射率: 108.5458 cm^3
• 极化性: 37.968002 Å^3
• 极化表面积: 78.84 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: -0.44
• LOG S: -2.73
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5