N,1-dimethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 570191
• 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([nH]nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)Cc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-22-8-9-24-17(22)15(11-20-24)18(25)23(2)12-14-10-19-21-16(14)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,19,21)
• InChIKey: LBNUROZUQJMMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(3-phenyl-2H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N,1-dimethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.480696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9791191
• LogD (pH = 7.4): 1.9791813
• Log P: 1.9792178
• 摩尔折射率: 106.8368 cm^3
• 极化性: 36.60555 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: 1.63
• LOG S: -3.03
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4