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

• ChemBase编号: 405313
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C18H20N6O2S/c1-12(25)23-5-6-24-14(11-23)9-16(21-24)18(26)22(2)10-13-8-15(20-19-13)17-4-3-7-27-17/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,19,20)
• InChIKey: AICJTCFUAAVHED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.683771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76056945
• LogD (pH = 7.4): 0.7605953
• Log P: 0.7605979
• 摩尔折射率: 114.0152 cm^3
• 极化性: 39.393246 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.46
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4