1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2-(2-methylphenyl)pyrrolidine

• ChemBase编号: 392223
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1C1CCCN1C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H20N4O/c1-13-6-3-4-7-14(13)16-8-5-9-21(16)18(23)15-12-19-22-11-10-20(2)17(15)22/h3-4,6-7,10-12,16H,5,8-9H2,1-2H3
• InChIKey: AMJMGARPNACPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.086793
• LogD (pH = 7.4): 3.0867932
• Log P: 3.0867932
• 摩尔折射率: 100.3881 cm^3
• 极化性: 33.577644 Å^3
• 极化表面积: 42.54 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.84
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 2