2,5-dimethyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 701137
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NCc1n(cnn1)CCc1ccccc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1nncn1CCc1ccccc1)C
• InChI: InChI=1S/C19H21N7/c1-14-10-17(26-18(22-14)11-15(2)24-26)20-12-19-23-21-13-25(19)9-8-16-6-4-3-5-7-16/h3-7,10-11,13,20H,8-9,12H2,1-2H3
• InChIKey: IEURMTFQHXLZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}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): 1.4328084
• LogD (pH = 7.4): 1.4333041
• Log P: 1.4333104
• 摩尔折射率: 113.7786 cm^3
• 极化性: 37.535656 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6