N,2,7-trimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 654829
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(Cc1cc(n2nccc2)ccc1)C)C
• Canonical SMILES: Cc1cc2n(n1)c(C)cc(n2)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H20N6O/c1-14-10-19-22-18(11-15(2)26(19)23-14)20(27)24(3)13-16-6-4-7-17(12-16)25-9-5-8-21-25/h4-12H,13H2,1-3H3
• InChIKey: MLCSATABHDOLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,7-trimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N,2,7-trimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N,2,7-trimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4777925
• LogD (pH = 7.4): 2.4780354
• Log P: 2.4780385
• 摩尔折射率: 114.9889 cm^3
• 极化性: 39.10132 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4