N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 715475
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H17N7O/c1-11-17-12(2)21(19-11)9-8-16-15(23)14-10-22(20-18-14)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,16,23)
• InChIKey: SHOHJJHILFVBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.617618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0782808
• LogD (pH = 7.4): 1.0791676
• Log P: 1.0792034
• 摩尔折射率: 97.6114 cm^3
• 极化性: 32.119102 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.93
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5