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

• ChemBase编号: 413139
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(C1CC1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-23-9-10-25-19(23)18(12-22-25)20(27)24(16-7-8-16)13-15-11-21-26(14-15)17-5-3-2-4-6-17/h2-6,9-12,14,16H,7-8,13H2,1H3
• InChIKey: QJYUPZJTPNVZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-cyclopropyl-1-methyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-cyclopropyl-1-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 2.6591587
• LogD (pH = 7.4): 2.65919
• Log P: 2.6591904
• 摩尔折射率: 113.7086 cm^3
• 极化性: 38.890038 Å^3
• 极化表面积: 60.36 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 5