5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-phenyl-1H-1,2,3-triazole

• ChemBase编号: 723289
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C17H18N6O/c1-12-8-13(2)22(19-12)15-10-21(11-15)17(24)16-9-18-20-23(16)14-6-4-3-5-7-14/h3-9,15H,10-11H2,1-2H3
• InChIKey: PKOLBFVVNVRWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1-phenyl-1,2,3-triazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1-phenyl-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3422409
• LogD (pH = 7.4): 1.3449025
• Log P: 1.3449366
• 摩尔折射率: 101.9608 cm^3
• 极化性: 34.094994 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3