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

• ChemBase编号: 707829
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C2N(C(=O)c3ccc(n4nc(cc4C)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-12-14(2)25(22-13)18-9-7-17(8-10-18)21(26)24-11-5-6-19(24)20-15(3)23-27-16(20)4/h7-10,12,19H,5-6,11H2,1-4H3
• InChIKey: YALVLMVHHBHXEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5721478
• LogD (pH = 7.4): 2.5734856
• Log P: 2.5735028
• 摩尔折射率: 106.0397 cm^3
• 极化性: 39.497425 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: 2.04
• LOG S: -3.6
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3