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

• ChemBase编号: 554330
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12n(ncc1C(=O)NCc1n(nc(c1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H18N6O/c1-9-5-11(3)21-14(18-9)13(8-17-21)15(22)16-7-12-6-10(2)19-20(12)4/h5-6,8H,7H2,1-4H3,(H,16,22)
• InChIKey: BZIDQSGRRQKXLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.801001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2610724
• LogD (pH = 7.4): 0.26191267
• Log P: 0.26192495
• 摩尔折射率: 105.4749 cm^3
• 极化性: 30.552319 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.67
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3