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

• ChemBase编号: 775869
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCOc2c(F)cccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-15-13-16(2)25(24-15)14-17-7-9-18(10-8-17)21(26)23-11-12-27-20-6-4-3-5-19(20)22/h3-10,13H,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: FHYNLNAILRIYIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.029389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3148103
• LogD (pH = 7.4): 3.3175435
• Log P: 3.3175783
• 摩尔折射率: 114.0589 cm^3
• 极化性: 38.46419 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.66
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7