N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

• ChemBase编号: 832999
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc3c(non3)cc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C21H21N5O2/c1-14-10-15(2)26(22-14)13-16-4-7-18(8-5-16)21(27)25(3)12-17-6-9-19-20(11-17)24-28-23-19/h4-11H,12-13H2,1-3H3
• InChIKey: ZQNRUDCMNZAUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.826231
• LogD (pH = 7.4): 2.8289638
• Log P: 2.8289988
• 摩尔折射率: 118.8764 cm^3
• 极化性: 40.75905 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.78
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5