N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 851829
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(cn(nc1)C)CN(C(=O)c1ccc(c2nc[nH]n2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H18N6O/c1-3-22(10-12-8-19-21(2)9-12)16(23)14-6-4-13(5-7-14)15-17-11-18-20-15/h4-9,11H,3,10H2,1-2H3,(H,17,18,20)
• InChIKey: FNMFJZNVZFTEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.439892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6300724
• LogD (pH = 7.4): 1.6263719
• Log P: 1.6302439
• 摩尔折射率: 111.467 cm^3
• 极化性: 33.048065 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.98
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5