3-(2-hydroxyphenyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 863741
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCOc1cnccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C18H18N4O3/c23-17-7-2-1-6-14(17)15-11-16(22-21-15)18(24)20-9-4-10-25-13-5-3-8-19-12-13/h1-3,5-8,11-12,23H,4,9-10H2,(H,20,24)(H,21,22)
• InChIKey: ARSNTIIBNGDLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[3-(pyridin-3-yloxy)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[3-(3-pyridinyloxy)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4175204
• LogD (pH = 7.4): 1.470452
• Log P: 1.4875946
• 摩尔折射率: 93.6038 cm^3
• 极化性: 36.430336 Å^3
• 极化表面积: 100.13 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: 3
• Log P: 0.6
• LOG S: -1.6
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7