3-(2-hydroxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 416430
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2[nH]nc(c2)c2ccccc2O)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H22N4O2/c1-12-8-15(21-17(9-12)13(2)14(3)24-21)11-23-22(28)19-10-18(25-26-19)16-6-4-5-7-20(16)27/h4-10,24,27H,11H2,1-3H3,(H,23,28)(H,25,26)
• InChIKey: AUZLENPHDNBTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814459
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 4.0506797
• LogD (pH = 7.4): 4.034648
• Log P: 4.0508966
• 摩尔折射率: 111.2743 cm^3
• 极化性: 43.492073 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.69
• LOG S: -3.65
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4