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

• ChemBase编号: 430049
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1n2c(cc1CN(C1c3c(CCC1)cccc3)C)CNCC2
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H24N4/c1-21(13-15-11-16-12-19-9-10-22(16)20-15)18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,11,18-19H,4,6,8-10,12-13H2,1H3
• InChIKey: LAYDTRXJNIMMDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6827097
• LogD (pH = 7.4): 1.6166304
• Log P: 2.4440656
• 摩尔折射率: 100.9328 cm^3
• 极化性: 34.751976 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.97
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3