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

• ChemBase编号: 827471
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(ncc(c1)C(=O)NCCc1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H18N4O2/c1-24-17-7-3-2-6-16(17)22-13-15(12-21-22)18(23)20-10-8-14-5-4-9-19-11-14/h2-7,9,11-13H,8,10H2,1H3,(H,20,23)
• InChIKey: HJZMCVOUHFHWSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.307075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6802748
• LogD (pH = 7.4): 1.7698653
• Log P: 1.7711713
• 摩尔折射率: 92.0687 cm^3
• 极化性: 35.13994 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.0
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6