3-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 598499
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCOC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1c1cccc(c1)F)Cc1ccccc1C
• InChI: InChI=1S/C21H22FN3O2/c1-15-6-3-4-7-17(15)14-25(10-11-27-2)21(26)19-13-23-24-20(19)16-8-5-9-18(22)12-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: UCTOPQAWIUOJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(2-methylbenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.516425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.942092
• LogD (pH = 7.4): 3.941789
• Log P: 3.942119
• 摩尔折射率: 104.2951 cm^3
• 极化性: 39.98792 Å^3
• 极化表面积: 58.22 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: 2.84
• LOG S: -4.3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7