N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 505304
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C15H18N6O/c1-19-6-7-21-14(19)11(8-16-21)15(22)20(2)9-13-10-4-3-5-12(10)17-18-13/h6-8H,3-5,9H2,1-2H3,(H,17,18)
• InChIKey: PWMHJZDLSLLTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N,1-dimethyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2128149
• LogD (pH = 7.4): 1.2135841
• Log P: 1.2135938
• 摩尔折射率: 94.158 cm^3
• 极化性: 30.34611 Å^3
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.7
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 3