1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 850587
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C17H18N6O2/c1-22(11-14-9-18-7-8-19-14)17(24)16-12-23(21-20-16)10-13-3-5-15(25-2)6-4-13/h3-9,12H,10-11H2,1-2H3
• InChIKey: QITPZTKQKHMNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-methyl-N-(2-pyrazinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6414718
• LogD (pH = 7.4): 0.6414747
• Log P: 0.6414748
• 摩尔折射率: 102.6706 cm^3
• 极化性: 34.490322 Å^3
• 极化表面积: 86.03 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: 6
• 质子供体: 0
• Log P: -1.2
• LOG S: -1.95
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6