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

• ChemBase编号: 448627
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: n1n2c(cc1CN(Cc1cc(SC)ccc1)C)CNCC2
• Canonical SMILES: CSc1cccc(c1)CN(Cc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C16H22N4S/c1-19(11-13-4-3-5-16(8-13)21-2)12-14-9-15-10-17-6-7-20(15)18-14/h3-5,8-9,17H,6-7,10-12H2,1-2H3
• InChIKey: QHVUATFNKYOVCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3620002
• LogD (pH = 7.4): 1.5475439
• Log P: 2.08349
• 摩尔折射率: 101.5099 cm^3
• 极化性: 34.91181 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.62
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5