1-[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-2-yl)methyl]-1H-pyrazole

• ChemBase编号: 709347
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H20N6O/c22-15(14-9-13-10-16-5-8-21(13)18-14)20-7-1-3-12(20)11-19-6-2-4-17-19/h2,4,6,9,12,16H,1,3,5,7-8,10-11H2
• InChIKey: ZZMXSIJJCXRMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-2-yl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-2-yl)methyl]pyrazole
• 别名: 2-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6216795
• LogD (pH = 7.4): -0.13035494
• Log P: 0.0869191
• 摩尔折射率: 104.8213 cm^3
• 极化性: 31.12673 Å^3
• 极化表面积: 67.98 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: -0.58
• LOG S: -2.21
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3