N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 590866
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1n(cnn1)C1CCCC1)C)C
• Canonical SMILES: Cc1cc(NC(c2nncn2C2CCCC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H25N7/c1-11-9-16(25-17(20-11)12(2)13(3)23-25)21-14(4)18-22-19-10-24(18)15-7-5-6-8-15/h9-10,14-15,21H,5-8H2,1-4H3
• InChIKey: IWCFDBUSBMNMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,5-trimethylpyrazolo[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): 1.856634
• LogD (pH = 7.4): 1.8570582
• Log P: 1.8570635
• 摩尔折射率: 110.3593 cm^3
• 极化性: 36.42411 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: 2.77
• LOG S: -4.04
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4