N-(1,3-dihydroxypropan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 319602
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)OC)CO
• InChI: InChI=1S/C14H17N3O4/c1-21-11-4-2-9(3-5-11)12-6-13(17-16-12)14(20)15-10(7-18)8-19/h2-6,10,18-19H,7-8H2,1H3,(H,15,20)(H,16,17)
• InChIKey: YWXVTIVWGMWYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.452384
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.17335464
• LogD (pH = 7.4): -0.17702392
• Log P: -0.17328525
• 摩尔折射率: 77.0802 cm^3
• 极化性: 30.22099 Å^3
• 极化表面积: 107.47 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: 5
• 质子供体: 4
• Log P: -0.39
• LOG S: -2.3
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 6