5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 517437
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: n12c(nc(cc1NCc1n3c(nn1)CCCC3)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2nnc3n2CCCC3)n2c(n1)ccn2
• InChI: InChI=1S/C15H19N7/c1-2-11-9-14(22-12(18-11)6-7-17-22)16-10-15-20-19-13-5-3-4-8-21(13)15/h6-7,9,16H,2-5,8,10H2,1H3
• InChIKey: ASCLHFKHMWJDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78354776
• LogD (pH = 7.4): 0.7839727
• Log P: 0.7839781
• 摩尔折射率: 96.3834 cm^3
• 极化性: 30.993933 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.42
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4