4-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 584665
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C2N(C(=O)c3cn(nc3)c3c(OC)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H22N4O3/c1-13-19(14(2)27-22-13)17-8-6-10-23(17)20(25)15-11-21-24(12-15)16-7-4-5-9-18(16)26-3/h4-5,7,9,11-12,17H,6,8,10H2,1-3H3
• InChIKey: PUGKAIJAGHKDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-pyrrolidinyl)-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0848546
• LogD (pH = 7.4): 2.0848994
• Log P: 2.0849001
• 摩尔折射率: 102.7617 cm^3
• 极化性: 38.51438 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4