N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 409042
• 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)Nc1c(cnn1CCCC)C)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C17H22N6O/c1-5-6-7-22-16(11(2)10-18-22)20-17(24)14-9-13(4)23-15(19-14)8-12(3)21-23/h8-10H,5-7H2,1-4H3,(H,20,24)
• InChIKey: REDOKLLGHXSMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.250638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8158727
• LogD (pH = 7.4): 2.8161018
• Log P: 2.8161106
• 摩尔折射率: 115.7478 cm^3
• 极化性: 34.405888 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5