N-(4-butanamido-3-methoxyphenyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 638505
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H22N4O4/c1-3-4-20(27)23-16-10-7-14(11-19(16)29-2)22-21(28)18-12-17(24-25-18)13-5-8-15(26)9-6-13/h5-12,26H,3-4H2,1-2H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: BGAUOUQDNBFCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butanamido-3-methoxyphenyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(4-butanamido-3-methoxyphenyl)-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[4-(butyrylamino)-3-methoxyphenyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.971101
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.243812
• LogD (pH = 7.4): 3.2326212
• Log P: 3.2439697
• 摩尔折射率: 112.4556 cm^3
• 极化性: 42.3842 Å^3
• 极化表面积: 116.34 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: 5
• 质子供体: 4
• Log P: 2.96
• LOG S: -4.02
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 7