N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 417756
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C17H20N6O2/c1-3-22-11-14(9-19-22)8-18-17(24)16-12-23(21-20-16)10-13-4-6-15(25-2)7-5-13/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,18,24)
• InChIKey: LOEGICFYFOFKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.596475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5562638
• LogD (pH = 7.4): 1.5563142
• Log P: 1.5563397
• 摩尔折射率: 116.2619 cm^3
• 极化性: 34.852783 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.46
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5