N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 865342
• 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)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-8-4-5-9-15(14)19(25(2)3)13-22-21(27)18-12-17(23-24-18)16-10-6-7-11-20(16)26/h4-12,19,26H,13H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: OPGTVPODYRHXFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.902444
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5880653
• LogD (pH = 7.4): 2.3434436
• Log P: 2.7741382
• 摩尔折射率: 107.6862 cm^3
• 极化性: 41.79757 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -2.69
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6