3-(2-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 328629
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccccc1OC
• InChI: InChI=1S/C21H21N3O3/c1-3-12-24(14-15-8-4-7-11-20(15)27-2)21(26)18-13-17(22-23-18)16-9-5-6-10-19(16)25/h3-11,13,25H,1,12,14H2,2H3,(H,22,23)
• InChIKey: LDYNEQKVZGNYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2H-pyrazole-3-carboxamide
• 别名: N-allyl-3-(2-hydroxyphenyl)-N-(2-methoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.799544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5227613
• LogD (pH = 7.4): 3.5061822
• Log P: 3.5229855
• 摩尔折射率: 105.4783 cm^3
• 极化性: 40.77212 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 3.22
• LOG S: -4.02
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7