N-methyl-N-[(4-phenoxyphenyl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 335772
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C23H20N4O2/c1-27(23(28)22-15-21(25-26-22)18-11-13-24-14-12-18)16-17-7-9-20(10-8-17)29-19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,25,26)
• InChIKey: KJZHNBDVFOQMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.308913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5266187
• LogD (pH = 7.4): 3.5302808
• Log P: 3.5355868
• 摩尔折射率: 111.9554 cm^3
• 极化性: 43.649227 Å^3
• 极化表面积: 71.11 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: 2.62
• LOG S: -4.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6