N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 343378
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cnnn1c1ccccc1)C
• InChI: InChI=1S/C17H21N7O/c1-12(2)9-14(16-18-11-20-23(16)3)21-17(25)15-10-19-22-24(15)13-7-5-4-6-8-13/h4-8,10-12,14H,9H2,1-3H3,(H,21,25)
• InChIKey: NGLAUXUNWQYDKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.35426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.034319
• LogD (pH = 7.4): 2.0343556
• Log P: 2.0343604
• 摩尔折射率: 106.8139 cm^3
• 极化性: 35.864876 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.62
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6