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

• ChemBase编号: 320621
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1n2c(cc1CN(CCOc1cc(cc(c1)C)C)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H26N4O/c1-14-8-15(2)10-18(9-14)23-7-6-21(3)13-16-11-17-12-19-4-5-22(17)20-16/h8-11,19H,4-7,12-13H2,1-3H3
• InChIKey: SOYSUJSAJKVZKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1813791
• LogD (pH = 7.4): 1.8292599
• Log P: 2.401692
• 摩尔折射率: 104.773 cm^3
• 极化性: 36.070187 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: 1.98
• LOG S: -2.18
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6