N-[3-(2-methoxyphenoxy)propyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 630138
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(CCCOc2c(OC)cccc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccccc1OCCCN(C(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H23N3O3/c1-24(13-8-14-27-19-12-7-6-11-18(19)26-2)21(25)17-15-22-23-20(17)16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,22,23)
• InChIKey: FOYZVJOZJGAKHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.832928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1548073
• LogD (pH = 7.4): 3.1546767
• Log P: 3.154836
• 摩尔折射率: 105.2622 cm^3
• 极化性: 41.08469 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.11
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8