N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 637302
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H19N3O4/c1-2-23-15-9-22-8-14(15)17-16(21)13-7-12(18-19-13)10-3-5-11(20)6-4-10/h3-7,14-15,20H,2,8-9H2,1H3,(H,17,21)(H,18,19)/t14-,15-/m0/s1
• InChIKey: GZQXFNMGWRZBMO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.145992
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2120049
• LogD (pH = 7.4): 1.2044889
• Log P: 1.2121238
• 摩尔折射率: 84.5501 cm^3
• 极化性: 33.24444 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.48
• LOG S: -1.83
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5