N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 409452
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC(c1cc(O)ccc1)O
• Canonical SMILES: Oc1cccc(c1)C(CNC(=O)c1n[nH]c(c1)COc1ccccc1)O
• InChI: InChI=1S/C19H19N3O4/c23-15-6-4-5-13(9-15)18(24)11-20-19(25)17-10-14(21-22-17)12-26-16-7-2-1-3-8-16/h1-10,18,23-24H,11-12H2,(H,20,25)(H,21,22)
• InChIKey: RKGOFRDNNCPFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.917676
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.014808
• LogD (pH = 7.4): 2.0021276
• Log P: 2.0149722
• 摩尔折射率: 96.8578 cm^3
• 极化性: 36.60416 Å^3
• 极化表面积: 107.47 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: 5
• 质子供体: 4
• Log P: 0.43
• LOG S: -1.56
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 7