3-(2-hydroxyphenyl)-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 631868
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1CCNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C21H23N3O3/c1-14(2)27-20-10-6-3-7-15(20)11-12-22-21(26)18-13-17(23-24-18)16-8-4-5-9-19(16)25/h3-10,13-14,25H,11-12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: LBSYLGALEJXEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[2-(2-isopropoxyphenyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[2-(2-isopropoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816528
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6298873
• LogD (pH = 7.4): 3.6139302
• Log P: 3.6301036
• 摩尔折射率: 105.3413 cm^3
• 极化性: 41.012985 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.11
• LOG S: -3.09
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7