N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 631744
• 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)c1ccc(cc1)O)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C21H24N4O2/c1-14-6-4-5-7-17(14)20(25(2)3)13-22-21(27)19-12-18(23-24-19)15-8-10-16(26)11-9-15/h4-12,20,26H,13H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: KOHLNNDQQBICPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.192823
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.58626074
• LogD (pH = 7.4): 2.349837
• Log P: 2.9837327
• 摩尔折射率: 107.6862 cm^3
• 极化性: 41.79 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: 1.91
• LOG S: -2.91
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6