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

• ChemBase编号: 709573
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n12c(cc(n1)CN(Cc1cc(SC)ccc1)C)CN(Cc1occc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN(Cc1nn2c(c1)CN(CC2)Cc1ccco1)C
• InChI: InChI=1S/C21H26N4OS/c1-23(13-17-5-3-7-21(11-17)27-2)14-18-12-19-15-24(8-9-25(19)22-18)16-20-6-4-10-26-20/h3-7,10-12H,8-9,13-16H2,1-2H3
• InChIKey: IFEUQOZCQAACQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3427271
• LogD (pH = 7.4): 3.1202948
• Log P: 3.2512574
• 摩尔折射率: 123.8081 cm^3
• 极化性: 43.20106 Å^3
• 极化表面积: 37.44 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.1
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7