3-(propan-2-yl)-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 615136
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(n[nH]1)C(C)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24N6O2/c1-12(2)14-10-15(20-19-14)17(25)23-7-8-24-13(11-23)9-16(21-24)18(26)22-5-3-4-6-22/h9-10,12H,3-8,11H2,1-2H3,(H,19,20)
• InChIKey: QZXRDRPEIUKSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-isopropyl-5-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyrazole
• 别名: 5-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.714936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86063874
• LogD (pH = 7.4): 0.8587174
• Log P: 0.8607652
• 摩尔折射率: 109.7529 cm^3
• 极化性: 36.157875 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.38
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3