N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide

• ChemBase编号: 670840
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1cc2c(non2)cc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H21N5O2/c1-14-18(15(2)26(22-14)17-7-5-4-6-8-17)12-21(27)25(3)13-16-9-10-19-20(11-16)24-28-23-19/h4-11H,12-13H2,1-3H3
• InChIKey: LEZDQUHOKCZVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7417479
• LogD (pH = 7.4): 2.742638
• Log P: 2.7426493
• 摩尔折射率: 107.7735 cm^3
• 极化性: 41.736767 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: 3.06
• LOG S: -4.55
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5