3,5-dimethyl-1-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 767764
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C16H20N6O/c1-11-8-12(2)22(18-11)13-4-5-20(10-13)16(23)14-9-17-21-7-6-19(3)15(14)21/h6-9,13H,4-5,10H2,1-3H3
• InChIKey: GOZZEWRWRWWUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-3-yl)pyrazole
• 别名: 7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8892794
• LogD (pH = 7.4): 0.8920135
• Log P: 0.8920484
• 摩尔折射率: 108.8233 cm^3
• 极化性: 32.181313 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.06
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 2