7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 444250
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: n12c(nc(cc1nnc2)c1cc(n2nc(cc2C)C)ccc1)N
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C16H15N7/c1-10-6-11(2)23(21-10)13-5-3-4-12(7-13)14-8-15-20-18-9-22(15)16(17)19-14/h3-9H,1-2H3,(H2,17,19)
• InChIKey: JPAIJEINUJUWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7592067
• LogD (pH = 7.4): 0.90368295
• Log P: 0.9058934
• 摩尔折射率: 91.3894 cm^3
• 极化性: 34.21804 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.73
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 2