N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 720638
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1cnn2c1nccc2)C
• InChI: InChI=1S/C19H18N6O2/c1-23(19(26)17-11-22-24-8-4-7-20-18(17)24)12-14-10-21-25(13-14)15-5-3-6-16(9-15)27-2/h3-11,13H,12H2,1-2H3
• InChIKey: RUTCYXPPHIACCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6035507
• LogD (pH = 7.4): 1.603585
• Log P: 1.6035854
• 摩尔折射率: 112.0829 cm^3
• 极化性: 38.105392 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.34
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5