N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 366765
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H14N6O/c24-17(15-11-16-18-6-2-9-23(16)21-15)19-12-13-4-1-5-14(10-13)22-8-3-7-20-22/h1-11H,12H2,(H,19,24)
• InChIKey: IBAQYSFPSMYAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.890017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9233733
• LogD (pH = 7.4): 1.9234301
• Log P: 1.9234309
• 摩尔折射率: 100.351 cm^3
• 极化性: 33.73844 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: 0.94
• LOG S: -2.32
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4