N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 400466
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H20N6O/c1-21(10-6-7-14-11-18-22(2)12-14)17(24)16-13-23(20-19-16)15-8-4-3-5-9-15/h3-5,8-9,11-13H,6-7,10H2,1-2H3
• InChIKey: IJLIWWJDTHUBFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2474902
• LogD (pH = 7.4): 2.247593
• Log P: 2.2475944
• 摩尔折射率: 104.1485 cm^3
• 极化性: 34.898884 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.59
• LOG S: -2.07
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6