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

• ChemBase编号: 412059
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1cc([nH]n1)COc1ccccc1)CO
• InChI: InChI=1S/C14H17N3O4/c18-7-11(8-19)15-14(20)13-6-10(16-17-13)9-21-12-4-2-1-3-5-12/h1-6,11,18-19H,7-9H2,(H,15,20)(H,16,17)
• InChIKey: WKHQKLCPXCPOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105283
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.096143894
• LogD (pH = 7.4): -0.10430553
• Log P: -0.096037485
• 摩尔折射率: 76.5566 cm^3
• 极化性: 28.918907 Å^3
• 极化表面积: 107.47 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: -0.54
• LOG S: -2.17
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 7