N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 359912
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC(n1nc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1cc(C)n2c(n1)cc(n2)C)C)C
• InChI: InChI=1S/C17H22N6O/c1-10-6-12(3)22(20-10)14(5)9-18-17(24)15-8-13(4)23-16(19-15)7-11(2)21-23/h6-8,14H,9H2,1-5H3,(H,18,24)
• InChIKey: FZYNRGHWOVYNLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4181792
• LogD (pH = 7.4): 1.4211205
• Log P: 1.4211582
• 摩尔折射率: 114.2703 cm^3
• 极化性: 34.22292 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.81
• LOG S: -3.13
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4