(3-cyclopentylpropyl)(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 422352
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: n1n2c(cc1CN(CCCC1CCCC1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCCC1CCCC1
• InChI: InChI=1S/C16H28N4/c1-19(9-4-7-14-5-2-3-6-14)13-15-11-16-12-17-8-10-20(16)18-15/h11,14,17H,2-10,12-13H2,1H3
• InChIKey: KCLCMJPRXIKSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-cyclopentylpropyl)(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: (3-cyclopentylpropyl)(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: (3-cyclopentylpropyl)methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0340576
• LogD (pH = 7.4): 1.3029535
• Log P: 2.2116978
• 摩尔折射率: 94.5614 cm^3
• 极化性: 32.5947 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.05
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6