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

• ChemBase编号: 423257
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n12c(=O)c(C(=O)N(Cc3ccc(n4nccc4)cc3)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H18N6O2/c1-13-10-17-20-11-16(19(27)25(17)22-13)18(26)23(2)12-14-4-6-15(7-5-14)24-9-3-8-21-24/h3-11,20H,12H2,1-2H3
• InChIKey: ZRIRXSVGQJXTFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8831625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2748221
• LogD (pH = 7.4): 1.2747446
• Log P: 1.2748809
• 摩尔折射率: 102.0826 cm^3
• 极化性: 38.050137 Å^3
• 极化表面积: 85.05 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: 0.11
• LOG S: -3.25
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4