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

• ChemBase编号: 526239
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H22N6O/c1-10-11(2)18-21(12(10)3)9-15(22)17-7-13-6-14-8-16-4-5-20(14)19-13/h6,16H,4-5,7-9H2,1-3H3,(H,17,22)
• InChIKey: ITEQNNUWNJYWPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.341261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4163795
• LogD (pH = 7.4): -0.7458328
• Log P: -0.3191944
• 摩尔折射率: 106.6976 cm^3
• 极化性: 31.814554 Å^3
• 极化表面积: 76.77 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: -0.6
• LOG S: -2.2
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4