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

• ChemBase编号: 329253
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H18N4O2/c1-24-15-6-2-5-14(10-15)16-11-17(22-21-16)18(23)20-9-7-13-4-3-8-19-12-13/h2-6,8,10-12H,7,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: WEMSJGXVTLJEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8516465
• LogD (pH = 7.4): 1.9367001
• Log P: 1.9426136
• 摩尔折射率: 92.0361 cm^3
• 极化性: 35.820923 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 0.62
• LOG S: -0.78
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6