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

• ChemBase编号: 824625
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1C)ncc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-14-17(11-20-18-8-9-21-25(14)18)19(26)23(2)12-15-10-22-24(13-15)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
• InChIKey: MRSAVGJUUJJLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9607483
• LogD (pH = 7.4): 1.9608171
• Log P: 1.960818
• 摩尔折射率: 110.7694 cm^3
• 极化性: 37.33613 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: 1.35
• LOG S: -2.88
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4