5-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 545801
• 分子式: C15H20ClN5O2
• 平均质量: 337.8046
• 单一同位素质量: 337.13055259
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C15H20ClN5O2/c1-8(2)13-17-14(23-19-13)10-6-5-7-21(10)15(22)12-11(16)9(3)20(4)18-12/h8,10H,5-7H2,1-4H3
• InChIKey: MOHSQZNZXQXJOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6326785
• LogD (pH = 7.4): 2.6326792
• Log P: 2.6326792
• 摩尔折射率: 99.0835 cm^3
• 极化性: 32.333855 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.12
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3