N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 472377
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn(c(c1)c1ccccc1)C)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-24-20(16-8-4-3-5-9-16)14-19(23-24)21(26)25(12-13-27-2)15-17-10-6-7-11-18(17)22/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: MAGNXGPMHQTWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4723735
• LogD (pH = 7.4): 3.4723747
• Log P: 3.4723747
• 摩尔折射率: 114.3474 cm^3
• 极化性: 39.977566 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7