3-(4-hydroxyphenyl)-N-[3-(4-methoxyphenoxy)propyl]-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 642865
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(CCCOc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OCCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C21H23N3O4/c1-24(12-3-13-28-18-10-8-17(27-2)9-11-18)21(26)20-14-19(22-23-20)15-4-6-16(25)7-5-15/h4-11,14,25H,3,12-13H2,1-2H3,(H,22,23)
• InChIKey: FJKVPWWCLCOMEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.137411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7711515
• LogD (pH = 7.4): 2.7634869
• Log P: 2.7712717
• 摩尔折射率: 107.1206 cm^3
• 极化性: 41.678116 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.4
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8