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

• ChemBase编号: 725040
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2nnc(o2)CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1nc(cc1C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H23N5O2/c1-5-17-20-21-18(26-17)12-23(6-2)19(25)15-7-9-16(10-8-15)24-14(4)11-13(3)22-24/h7-11H,5-6,12H2,1-4H3
• InChIKey: SSFUHRGQYYPGJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6461614
• LogD (pH = 7.4): 1.6474595
• Log P: 1.6474761
• 摩尔折射率: 101.7141 cm^3
• 极化性: 37.598835 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: 1.49
• LOG S: -3.05
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6