1-[(2-methylphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 583650
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C17H18N6O/c1-12-5-3-4-6-14(12)10-23-11-16(21-22-23)17(24)20-9-15-8-18-13(2)7-19-15/h3-8,11H,9-10H2,1-2H3,(H,20,24)
• InChIKey: FDRVRADFXTXFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[(5-methyl-2-pyrazinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.532446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.220246
• LogD (pH = 7.4): 1.220233
• Log P: 1.2202616
• 摩尔折射率: 100.9434 cm^3
• 极化性: 33.641106 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.34
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5