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

• ChemBase编号: 553860
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2ccncc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O/c1-4-24(14-19-9-11-22-12-10-19)21(26)20-7-5-18(6-8-20)15-25-17(3)13-16(2)23-25/h5-13H,4,14-15H2,1-3H3
• InChIKey: CFGVSNZRRZFLFQ-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-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5057428
• LogD (pH = 7.4): 2.616457
• Log P: 2.6181116
• 摩尔折射率: 115.3913 cm^3
• 极化性: 39.06181 Å^3
• 极化表面积: 51.02 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: 1.73
• LOG S: -1.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6