2-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 590661
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: OCCn1nc(c(c1)CN(Cc1ccc2c(c1)non2)C)C
• InChI: InChI=1S/C15H19N5O2/c1-11-13(10-20(16-11)5-6-21)9-19(2)8-12-3-4-14-15(7-12)18-22-17-14/h3-4,7,10,21H,5-6,8-9H2,1-2H3
• InChIKey: ZGGZCICKJLPWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3094763
• LogD (pH = 7.4): 0.3918177
• Log P: 0.8582666
• 摩尔折射率: 95.0773 cm^3
• 极化性: 32.401585 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.33
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6