5-(3-acetylphenoxymethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 707147
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H18FN3O3/c1-13(25)15-5-3-7-18(9-15)27-12-17-10-19(24-23-17)20(26)22-11-14-4-2-6-16(21)8-14/h2-10H,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: BXGVTBGZWXEIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(3-fluorobenzyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.10866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6491165
• LogD (pH = 7.4): 2.6410174
• Log P: 2.6492221
• 摩尔折射率: 99.5336 cm^3
• 极化性: 36.950832 Å^3
• 极化表面积: 84.08 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: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.86
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7