N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 553573
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n12c(=O)c(c[nH]c1cc(n2)C)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C15H18N6O2/c1-9-6-11(3)20(18-9)5-4-16-14(22)12-8-17-13-7-10(2)19-21(13)15(12)23/h6-8,17H,4-5H2,1-3H3,(H,16,22)
• InChIKey: SUWGGKBYZUJXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.89479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20155482
• LogD (pH = 7.4): -0.198744
• Log P: -0.19857432
• 摩尔折射率: 96.9452 cm^3
• 极化性: 31.365381 Å^3
• 极化表面积: 93.84 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: -0.52
• LOG S: -2.36
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4