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

• ChemBase编号: 678392
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2cn(nc2)CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1nc(cc1C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H25N5O/c1-5-23(13-17-12-21-24(6-2)14-17)20(26)18-7-9-19(10-8-18)25-16(4)11-15(3)22-25/h7-12,14H,5-6,13H2,1-4H3
• InChIKey: IVBZAXSFBGXORF-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-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5525475
• LogD (pH = 7.4): 2.5539198
• Log P: 2.5539374
• 摩尔折射率: 116.0459 cm^3
• 极化性: 39.28671 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6