2-tert-butyl-5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,3,4-oxadiazole

• ChemBase编号: 675025
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(oc(nn1)C(C)(C)C)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C14H21N5O/c1-5-10-9-8-19(7-6-11(9)16-15-10)13-18-17-12(20-13)14(2,3)4/h5-8H2,1-4H3,(H,15,16)
• InChIKey: GEDJDNWDUOVODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,3,4-oxadiazole
• IUPAC传统名: 2-tert-butyl-5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,3,4-oxadiazole
• 别名: 5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.78519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2597132
• LogD (pH = 7.4): 2.2613115
• Log P: 2.2613318
• 摩尔折射率: 79.8445 cm^3
• 极化性: 28.60917 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 1.53
• LOG S: -3.42
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3