2-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1,3,4-oxadiazole

• ChemBase编号: 558179
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1(C2CN(c3oc(nn3)C3CC3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C13H17N5O/c1-8-5-9(2)18(16-8)11-6-17(7-11)13-15-14-12(19-13)10-3-4-10/h5,10-11H,3-4,6-7H2,1-2H3
• InChIKey: BLAOLWQJRUBKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1,3,4-oxadiazole
• IUPAC传统名: 2-cyclopropyl-5-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-1,3,4-oxadiazole
• 别名: 2-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0958995
• LogD (pH = 7.4): 1.0985608
• Log P: 1.0985949
• 摩尔折射率: 83.1602 cm^3
• 极化性: 25.989021 Å^3
• 极化表面积: 59.98 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: -0.12
• LOG S: -3.01
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3