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

• ChemBase编号: 640676
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(oc(nn1)C1CCC1)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C15H21N5O/c1-10-8-11(2)20(18-10)13-6-7-19(9-13)15-17-16-14(21-15)12-4-3-5-12/h8,12-13H,3-7,9H2,1-2H3
• InChIKey: WHTXDSJENYGZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-1,3,4-oxadiazole
• IUPAC传统名: 2-cyclobutyl-5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-1,3,4-oxadiazole
• 别名: 2-cyclobutyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-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): 1.6003542
• LogD (pH = 7.4): 1.6030884
• Log P: 1.6031233
• 摩尔折射率: 92.6266 cm^3
• 极化性: 29.652147 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: 1.22
• LOG S: -4.05
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3