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

• ChemBase编号: 601371
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)OC)CO
• InChI: InChI=1S/C15H19N3O5/c1-22-12-3-2-4-13(6-12)23-9-10-5-14(18-17-10)15(21)16-11(7-19)8-20/h2-6,11,19-20H,7-9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: FYRMMUMXOIECST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105282
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.25381517
• LogD (pH = 7.4): -0.2619768
• Log P: -0.25370875
• 摩尔折射率: 83.0198 cm^3
• 极化性: 31.467718 Å^3
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.75
• LOG S: -2.21
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 8