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

• ChemBase编号: 544394
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2nc(no2)CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C20H25N5O2/c1-5-18-21-19(27-23-18)13-24(6-2)20(26)17-9-7-16(8-10-17)12-25-15(4)11-14(3)22-25/h7-11H,5-6,12-13H2,1-4H3
• InChIKey: VIFQHNHCXOQGDQ-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-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8685167
• LogD (pH = 7.4): 2.8712492
• Log P: 2.8712842
• 摩尔折射率: 116.7426 cm^3
• 极化性: 38.6924 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.31
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7