5-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 613854
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: n1n(cc(n1)c1cncnc1)C(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(n1nnc(c1)c1cncnc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C14H17N7/c1-10-4-11(2)20(18-10)7-12(3)21-8-14(17-19-21)13-5-15-9-16-6-13/h4-6,8-9,12H,7H2,1-3H3
• InChIKey: GXUSDUWEJMVREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 5-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.103938
• LogD (pH = 7.4): 1.1068456
• Log P: 1.1068828
• 摩尔折射率: 101.8993 cm^3
• 极化性: 30.722652 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.73
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4