N-[(4-fluorophenyl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 439819
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O3/c1-25-17-4-2-3-5-18(17)26-12-15-10-16(23-22-15)19(24)21-11-13-6-8-14(20)9-7-13/h2-10H,11-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: XYKRVSQIXWXNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9337976
• LogD (pH = 7.4): 2.9256978
• Log P: 2.9339032
• 摩尔折射率: 95.594 cm^3
• 极化性: 35.736393 Å^3
• 极化表面积: 76.24 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: 1.96
• LOG S: -3.46
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7