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

• ChemBase编号: 559684
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(c2cc(C(=O)N3C(c4nc(no4)C(C)C)CCC3)no2)c(n(nc1)C)C
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H22N6O3/c1-10(2)16-20-17(27-22-16)14-6-5-7-24(14)18(25)13-8-15(26-21-13)12-9-19-23(4)11(12)3/h8-10,14H,5-7H2,1-4H3
• InChIKey: VJWFWAYCOWKOCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0641925
• LogD (pH = 7.4): 2.064279
• Log P: 2.06428
• 摩尔折射率: 110.7344 cm^3
• 极化性: 37.29877 Å^3
• 极化表面积: 103.08 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: 7
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.57
• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 4