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

• ChemBase编号: 449080
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C18H18N6O/c1-21-10-11-24-17(21)15(12-20-24)18(25)22(2)13-14-6-3-4-7-16(14)23-9-5-8-19-23/h3-12H,13H2,1-2H3
• InChIKey: MFIFAGGRAZBCCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1935687
• LogD (pH = 7.4): 2.193625
• Log P: 2.1936257
• 摩尔折射率: 106.4974 cm^3
• 极化性: 35.9365 Å^3
• 极化表面积: 60.36 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: 0
• Log P: 1.79
• LOG S: -3.16
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4