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

• ChemBase编号: 581214
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C17H16N6OS/c1-11-7-18-16-13(8-19-23(16)9-11)17(24)22(2)10-12-6-14(21-20-12)15-4-3-5-25-15/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: GKWLZWUKGMWLGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.683815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2232378
• LogD (pH = 7.4): 2.223266
• Log P: 2.2232685
• 摩尔折射率: 107.5182 cm^3
• 极化性: 36.7006 Å^3
• 极化表面积: 79.18 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: 1
• Log P: -0.16
• LOG S: -2.94
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4