1-(2-methoxyphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 389471
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(ncc(c1)C(=O)NCc1c(n2ncnc2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C20H18N6O2/c1-28-19-9-5-4-8-18(19)25-12-16(11-23-25)20(27)22-10-15-6-2-3-7-17(15)26-14-21-13-24-26/h2-9,11-14H,10H2,1H3,(H,22,27)
• InChIKey: TUWLPNPRYMJABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.248862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.099379
• LogD (pH = 7.4): 2.0994797
• Log P: 2.0994813
• 摩尔折射率: 107.0064 cm^3
• 极化性: 40.38956 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.26
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6