3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 494832
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-28-15-9-5-8-14(10-15)16-11-17(24-23-16)20(27)21-12-18-22-19(26-25-18)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,21,27)(H,23,24)(H,22,25,26)
• InChIKey: HPZYBZRFSHKUSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.029504
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9278753
• LogD (pH = 7.4): 2.8395755
• Log P: 2.9291458
• 摩尔折射率: 117.0376 cm^3
• 极化性: 41.076256 Å^3
• 极化表面积: 108.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 108.58 Å^2