3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole

• ChemBase编号: 726577
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C(c3noc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-11-14(2)24(21-13)17-8-6-16(7-9-17)20(25)23-10-4-5-19(23)18-12-15(3)26-22-18/h6-9,11-12,19H,4-5,10H2,1-3H3
• InChIKey: PNWCJROLLZBAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• IUPAC传统名: 3-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• 别名: 3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-pyrrolidinyl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.674478
• LogD (pH = 7.4): 2.6757772
• Log P: 2.6757936
• 摩尔折射率: 101.0011 cm^3
• 极化性: 37.737408 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.1
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3