N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 454361
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C15H22N6O/c1-10-6-11(2)21(18-10)12(3)8-17-15(22)14-7-13-9-16-4-5-20(13)19-14/h6-7,12,16H,4-5,8-9H2,1-3H3,(H,17,22)
• InChIKey: PWZUAVILFIASJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.566801
• LogD (pH = 7.4): -0.072424665
• Log P: 0.14518502
• 摩尔折射率: 106.8734 cm^3
• 极化性: 31.69114 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: 0.08
• LOG S: -2.78
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4