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

• ChemBase编号: 693970
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NCc1ccc(n3ncnc3)cc1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ccc(cc1)n1cncn1)C(C)C
• InChI: InChI=1S/C19H21N7/c1-13(2)17-9-18(26-19(23-17)8-14(3)24-26)21-10-15-4-6-16(7-5-15)25-12-20-11-22-25/h4-9,11-13,21H,10H2,1-3H3
• InChIKey: MNOFIJDYXKZXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(propan-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]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): 2.8446066
• LogD (pH = 7.4): 2.8450704
• Log P: 2.845076
• 摩尔折射率: 113.7535 cm^3
• 极化性: 38.353214 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.39
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5