3,5-dimethyl-4-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 520476
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1C(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C16H19N5O2/c1-10-14(11(2)23-18-10)13-5-4-6-20(13)16(22)12-9-17-21-8-7-19(3)15(12)21/h7-9,13H,4-6H2,1-3H3
• InChIKey: POMGMSRLOVJBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 7-{[2-(3,5-dimethylisoxazol-4-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): 1.2688081
• LogD (pH = 7.4): 1.2688482
• Log P: 1.2688487
• 摩尔折射率: 96.5301 cm^3
• 极化性: 31.384388 Å^3
• 极化表面积: 68.57 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.14
• 极化表面积: 68.57 Å^2
• 可自由旋转的化学键: 2