2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 768091
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: OCCn1nc(nc1c1cc(C)nc2c1c(C)no2)CC1CCN(CC1)C
• InChI: InChI=1S/C19H26N6O2/c1-12-10-15(17-13(2)23-27-19(17)20-12)18-21-16(22-25(18)8-9-26)11-14-4-6-24(3)7-5-14/h10,14,26H,4-9,11H2,1-3H3
• InChIKey: PWLHZWGGIWEVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl)ethanol
• 别名: 2-{5-(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9751959
• LogD (pH = 7.4): -0.28871307
• Log P: 1.2403413
• 摩尔折射率: 125.2036 cm^3
• 极化性: 39.842297 Å^3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.98
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 5