3-(4-methoxyphenyl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 786054
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-26-17-10-8-15(9-11-17)18-14-19(24-23-18)20(25)22-13-5-3-7-16-6-2-4-12-21-16/h2,4,6,8-12,14H,3,5,7,13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CIDWPDCEKFUARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[4-(pyridin-2-yl)butyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-[4-(2-pyridinyl)butyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.460511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.372985
• LogD (pH = 7.4): 2.6954799
• Log P: 2.705667
• 摩尔折射率: 100.8143 cm^3
• 极化性: 39.429157 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.94
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8