N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 440910
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C15H20N6O/c1-18-7-8-21-14(18)13(10-17-21)15(22)19(2)6-4-5-12-9-16-20(3)11-12/h7-11H,4-6H2,1-3H3
• InChIKey: HDDOECHMJXTIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): 1.2687931
• LogD (pH = 7.4): 1.2688959
• Log P: 1.2688972
• 摩尔折射率: 106.3951 cm^3
• 极化性: 31.140667 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: -0.09
• LOG S: -2.62
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 5