N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 688089
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(c1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: OC(c1cccc(c1)Oc1ccccc1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H23N3O3/c1-15(2)24-14-17(12-23-24)21(26)22-13-20(25)16-7-6-10-19(11-16)27-18-8-4-3-5-9-18/h3-12,14-15,20,25H,13H2,1-2H3,(H,22,26)
• InChIKey: JQOLBPAJIKQASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.288635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8432183
• LogD (pH = 7.4): 2.84323
• Log P: 2.8432305
• 摩尔折射率: 114.9198 cm^3
• 极化性: 39.636932 Å^3
• 极化表面积: 76.38 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: 3.27
• LOG S: -4.66
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7