3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 655139
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: n1c(noc1C(C)C)N1Cc2nc([nH]c2CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H17F2N5O/c1-9(2)16-22-17(23-25-16)24-6-5-13-14(8-24)21-15(20-13)11-4-3-10(18)7-12(11)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: UYBNBPBHMKRAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-5-isopropyl-1,2,4-oxadiazole
• 别名: 2-(2,4-difluorophenyl)-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.78471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.224004
• LogD (pH = 7.4): 3.527687
• Log P: 3.5335255
• 摩尔折射率: 100.5679 cm^3
• 极化性: 32.838512 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: 1.64
• LOG S: -3.11
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3