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

• ChemBase编号: 371523
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC(COc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)OCC(CNC(=O)c1c[nH]nc1c1ccccc1)O
• InChI: InChI=1S/C20H21N3O4/c1-26-16-7-9-17(10-8-16)27-13-15(24)11-21-20(25)18-12-22-23-19(18)14-5-3-2-4-6-14/h2-10,12,15,24H,11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: TWGINEYEJGYZJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937744
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2408226
• LogD (pH = 7.4): 2.239617
• Log P: 2.2408652
• 摩尔折射率: 101.4626 cm^3
• 极化性: 39.854534 Å^3
• 极化表面积: 96.47 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: 3
• Log P: 2.6
• LOG S: -4.1
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8