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

• ChemBase编号: 665601
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n1n2c(cc1CN(Cc1c(ccc(c1)Cl)OCC)C)CNCC2
• Canonical SMILES: CCOc1ccc(cc1CN(Cc1cc2n(n1)CCNC2)C)Cl
• InChI: InChI=1S/C17H23ClN4O/c1-3-23-17-5-4-14(18)8-13(17)11-21(2)12-15-9-16-10-19-6-7-22(16)20-15/h4-5,8-9,19H,3,6-7,10-12H2,1-2H3
• InChIKey: PFIWYYAHCAMUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48392293
• LogD (pH = 7.4): 1.8123024
• Log P: 2.258454
• 摩尔折射率: 104.7676 cm^3
• 极化性: 36.230366 Å^3
• 极化表面积: 42.32 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.4
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6