4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 411274
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2nc(on2)C)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1noc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-5-23(12-18-20-15(4)26-22-18)19(25)17-8-6-16(7-9-17)11-24-14(3)10-13(2)21-24/h6-10H,5,11-12H2,1-4H3
• InChIKey: RNIAGEZDRADVFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2195468
• LogD (pH = 7.4): 2.2222793
• Log P: 2.2223144
• 摩尔折射率: 112.1157 cm^3
• 极化性: 36.85692 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.94
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6