N,6-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 829103
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H18N6O/c1-14-10-20-18-17(11-22-25(18)12-14)19(26)23(2)13-15-5-3-6-16(9-15)24-8-4-7-21-24/h3-12H,13H2,1-2H3
• InChIKey: RHUUHDFNZADCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,6-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2746177
• LogD (pH = 7.4): 2.2746773
• Log P: 2.274678
• 摩尔折射率: 110.6609 cm^3
• 极化性: 37.34181 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: -0.1
• LOG S: -2.95
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4