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

• ChemBase编号: 835521
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1(nnc(c1)C(=O)NCc1ncc(nc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c1-16-12-24-19(13-23-16)14-25-22(29)20-15-28(27-26-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15,21H,14H2,1H3,(H,25,29)
• InChIKey: FQRQWUYBITVKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.516173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4910648
• LogD (pH = 7.4): 2.4910507
• Log P: 2.4910803
• 摩尔折射率: 120.185 cm^3
• 极化性: 41.44867 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.85
• LOG S: -5.93
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6