2,3,5-trimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 478662
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1ccc(n2ncnc2)cc1)C)C
• Canonical SMILES: Cc1cc(NC(c2ccc(cc2)n2ncnc2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H21N7/c1-12-9-18(26-19(22-12)13(2)14(3)24-26)23-15(4)16-5-7-17(8-6-16)25-11-20-10-21-25/h5-11,15,23H,1-4H3
• InChIKey: CPUZEQGVKNBTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}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): 2.5311272
• LogD (pH = 7.4): 2.5315452
• Log P: 2.5315504
• 摩尔折射率: 114.0121 cm^3
• 极化性: 38.272533 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: 3.04
• LOG S: -4.33
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4