N-(3-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 598310
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C21H23N3O3/c1-24(12-11-19(25)15-7-4-3-5-8-15)21(26)18-14-22-23-20(18)16-9-6-10-17(13-16)27-2/h3-10,13-14,19,25H,11-12H2,1-2H3,(H,22,23)
• InChIKey: DMEDJZHFLXFNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.643032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6048977
• LogD (pH = 7.4): 2.604678
• Log P: 2.6049247
• 摩尔折射率: 105.2851 cm^3
• 极化性: 41.021038 Å^3
• 极化表面积: 78.45 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: 1.65
• LOG S: -3.27
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7