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

• ChemBase编号: 430785
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: n1n2c(cc1CN(CCSc1ccccc1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCSc1ccccc1
• InChI: InChI=1S/C16H22N4S/c1-19(9-10-21-16-5-3-2-4-6-16)13-14-11-15-12-17-7-8-20(15)18-14/h2-6,11,17H,7-10,12-13H2,1H3
• InChIKey: XAZNUSJYQQUYCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6981747
• LogD (pH = 7.4): 1.3237462
• Log P: 1.9010521
• 摩尔折射率: 101.1895 cm^3
• 极化性: 34.917294 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: 1.62
• LOG S: -1.78
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6