5-(2-fluorophenoxymethyl)-N-[2-(4-methylphenyl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 431472
• 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)COc1c(F)cccc1)C(=O)NC(c1ccc(cc1)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)C(NC(=O)c1n[nH]c(c1)COc1ccccc1F)(C)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-8-10-15(11-9-14)21(2,3)23-20(26)18-12-16(24-25-18)13-27-19-7-5-4-6-17(19)22/h4-12H,13H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: FISHFCYRBWLWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[2-(4-methylphenyl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[2-(4-methylphenyl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[1-methyl-1-(4-methylphenyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.30204
• LogD (pH = 7.4): 4.293808
• Log P: 4.3021474
• 摩尔折射率: 103.229 cm^3
• 极化性: 38.62894 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.24
• LOG S: -4.65
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6