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

• ChemBase编号: 760726
• 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)c1ccncc1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C18H18N4O2/c1-24-15-4-2-13(3-5-15)6-11-20-18(23)17-12-16(21-22-17)14-7-9-19-10-8-14/h2-5,7-10,12H,6,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: OLRUMALHDMHOBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.33934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.933643
• LogD (pH = 7.4): 1.9376566
• Log P: 1.9426136
• 摩尔折射率: 92.0361 cm^3
• 极化性: 35.823685 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: 0.88
• LOG S: -2.3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6