N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 455369
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCNc1ccncc1C
• InChI: InChI=1S/C17H18N6O/c1-13-11-18-8-7-15(13)19-9-10-20-17(24)16-12-23(22-21-16)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,18,19)(H,20,24)
• InChIKey: OGBUURYLZLQVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.62387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7240196
• LogD (pH = 7.4): 0.77637464
• Log P: 1.7086031
• 摩尔折射率: 93.5469 cm^3
• 极化性: 34.64974 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.06
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6