N,1-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 316038
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C16H16N6OS/c1-20-5-6-22-15(20)12(9-17-22)16(23)21(2)10-11-8-13(19-18-11)14-4-3-7-24-14/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: JMXVQCVUYVFLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N,1-dimethyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1421883
• LogD (pH = 7.4): 2.1422136
• Log P: 2.1422162
• 摩尔折射率: 103.3547 cm^3
• 极化性: 35.297043 Å^3
• 极化表面积: 71.22 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.25
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4