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

• ChemBase编号: 857168
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H18N6O/c1-14-9-20-18-17(11-23-25(18)12-14)19(26)21-10-15-5-2-3-6-16(15)13-24-8-4-7-22-24/h2-9,11-12H,10,13H2,1H3,(H,21,26)
• InChIKey: XCPGLWGCWRJIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.791627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1173902
• LogD (pH = 7.4): 2.1175134
• Log P: 2.1175168
• 摩尔折射率: 120.9185 cm^3
• 极化性: 36.592144 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.83
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5