N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 372937
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(Cc1ccc(Cl)cc1)CO
• Canonical SMILES: OCC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c20-14-5-1-12(2-6-14)9-15(11-24)21-19(26)18-10-17(22-23-18)13-3-7-16(25)8-4-13/h1-8,10,15,24-25H,9,11H2,(H,21,26)(H,22,23)
• InChIKey: JFOITEJVMSGRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-2-hydroxyethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.147062
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.987983
• LogD (pH = 7.4): 2.9804852
• Log P: 2.9881017
• 摩尔折射率: 100.478 cm^3
• 极化性: 39.127724 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.64
• LOG S: -2.73
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6