2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3-benzoxazole

• ChemBase编号: 531061
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2c([nH]n1)CCN(c1nc3c(o1)cccc3)C2)c1c(onc1C)C
• Canonical SMILES: Cc1noc(c1c1n[nH]c2c1CN(CC2)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C18H17N5O2/c1-10-16(11(2)25-22-10)17-12-9-23(8-7-13(12)20-21-17)18-19-14-5-3-4-6-15(14)24-18/h3-6H,7-9H2,1-2H3,(H,20,21)
• InChIKey: TXYIFMXJMAGGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3-benzoxazole
• IUPAC传统名: 2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3-benzoxazole
• 别名: 5-(1,3-benzoxazol-2-yl)-3-(3,5-dimethylisoxazol-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.518995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.600485
• LogD (pH = 7.4): 2.600556
• Log P: 2.600557
• 摩尔折射率: 94.1699 cm^3
• 极化性: 36.54253 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.6
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 2