N-cyclopropyl-5-[5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 777451
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cn[nH]c1c1cccs1)NC1CC1
• InChI: InChI=1S/C18H18N6O2S/c25-17(20-11-3-4-11)14-8-12-10-23(5-6-24(12)22-14)18(26)13-9-19-21-16(13)15-2-1-7-27-15/h1-2,7-9,11H,3-6,10H2,(H,19,21)(H,20,25)
• InChIKey: DPJFIKDPUNNVLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.663612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74603623
• LogD (pH = 7.4): 0.7238693
• Log P: 0.74633735
• 摩尔折射率: 112.7596 cm^3
• 极化性: 38.466766 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4