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

• ChemBase编号: 666675
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1n(cnn1)C(C)C)C)CC
• Canonical SMILES: CCc1cc(N(Cc2nncn2C(C)C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H25N7/c1-7-14-8-16(24-17(19-14)12(4)13(5)21-24)22(6)9-15-20-18-10-23(15)11(2)3/h8,10-11H,7,9H2,1-6H3
• InChIKey: CXNPCPZNIRVJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2,3-trimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2,3-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2,3-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0423555
• LogD (pH = 7.4): 2.0427766
• Log P: 2.042782
• 摩尔折射率: 107.4813 cm^3
• 极化性: 35.308804 Å^3
• 极化表面积: 64.14 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: 0
• Log P: 2.59
• LOG S: -3.8
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 5