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

• ChemBase编号: 820996
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2ccc(F)cc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O/c1-4-25(14-18-7-11-21(23)12-8-18)22(27)20-9-5-19(6-10-20)15-26-17(3)13-16(2)24-26/h5-13H,4,14-15H2,1-3H3
• InChIKey: DWJUFWVWIQSHQH-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-[(4-fluorophenyl)methyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-[(4-fluorophenyl)methyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-ethyl-N-(4-fluorobenzyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9757178
• LogD (pH = 7.4): 3.978451
• Log P: 3.9784858
• 摩尔折射率: 117.7646 cm^3
• 极化性: 39.609512 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6