N-[(2,3-dimethylphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 384550
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1c(c(ccc1)C)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1cccc(c1C)C)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-6-4-7-16(15(14)2)12-25(3)21(26)20-11-18(23-24-20)13-27-19-9-5-8-17(22)10-19/h4-11H,12-13H2,1-3H3,(H,23,24)
• InChIKey: DXAKYDDCFYXRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dimethylbenzyl)-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.342081
• LogD (pH = 7.4): 4.3412147
• Log P: 4.3420935
• 摩尔折射率: 104.1099 cm^3
• 极化性: 38.553627 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.7
• LOG S: -4.18
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6