2-(3,5-difluorophenyl)-5-methyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole

• ChemBase编号: 568787
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: n1c(oc(c1CN1Cc2c(n[nH]c2)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C17H16F2N4O/c1-10-16(9-23-3-2-15-12(8-23)7-20-22-15)21-17(24-10)11-4-13(18)6-14(19)5-11/h4-7H,2-3,8-9H2,1H3,(H,20,22)
• InChIKey: CYDLJSXNJMJCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-5-methyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(3,5-difluorophenyl)-5-methyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• 别名: 5-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.78399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.600261
• LogD (pH = 7.4): 2.505203
• Log P: 2.5461104
• 摩尔折射率: 96.5038 cm^3
• 极化性: 32.210056 Å^3
• 极化表面积: 57.95 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: 2.74
• LOG S: -2.94
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3