3-(2-hydroxyphenyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 579488
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H24N4O2/c1-25(13-11-16-7-3-2-4-8-16)14-12-22-21(27)19-15-18(23-24-19)17-9-5-6-10-20(17)26/h2-10,15,26H,11-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: IOTZXLXKCCGCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.956119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17220128
• LogD (pH = 7.4): 1.9108524
• Log P: 2.4837317
• 摩尔折射率: 107.7298 cm^3
• 极化性: 41.801083 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.51
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8