methyl[(3-methylthiophen-2-yl)methyl]{[5-(pent-2-yn-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 592635
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: n12c(cc(n1)CN(Cc1c(ccs1)C)C)CN(CC2)CC#CCC
• Canonical SMILES: CCC#CCN1CCn2c(C1)cc(n2)CN(Cc1sccc1C)C
• InChI: InChI=1S/C19H26N4S/c1-4-5-6-8-22-9-10-23-18(14-22)12-17(20-23)13-21(3)15-19-16(2)7-11-24-19/h7,11-12H,4,8-10,13-15H2,1-3H3
• InChIKey: DWAOLLIUBXGUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylthiophen-2-yl)methyl]{[5-(pent-2-yn-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylthiophen-2-yl)methyl]{[5-(pent-2-yn-1-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-thienyl)-N-{[5-(2-pentyn-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6510354
• LogD (pH = 7.4): 3.552654
• Log P: 3.7737052
• 摩尔折射率: 113.6588 cm^3
• 极化性: 38.5349 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.28
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7