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

• ChemBase编号: 539516
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n12c(nc(cc1NC(c1n(cnn1)C1CCCC1)C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1nncn1C1CCCC1)C)C
• InChI: InChI=1S/C17H23N7/c1-11-8-16(24-15(19-11)9-12(2)22-24)20-13(3)17-21-18-10-23(17)14-6-4-5-7-14/h8-10,13-14,20H,4-7H2,1-3H3
• InChIKey: ZYLWUGVDAJPMHM-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]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2,5-dimethylpyrazolo[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): 1.343154
• LogD (pH = 7.4): 1.343636
• Log P: 1.3436421
• 摩尔折射率: 105.3181 cm^3
• 极化性: 34.665607 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: 2.31
• LOG S: -3.55
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4