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

• ChemBase编号: 829175
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n12c(cc(n1)CN(Cc1nc(on1)C)C)CN(Cc1sccc1)CC2
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1nn2c(c1)CN(CC2)Cc1cccs1
• InChI: InChI=1S/C17H22N6OS/c1-13-18-17(20-24-13)12-21(2)9-14-8-15-10-22(5-6-23(15)19-14)11-16-4-3-7-25-16/h3-4,7-8H,5-6,9-12H2,1-2H3
• InChIKey: OYHJWCAUKHCGTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9043436
• LogD (pH = 7.4): 1.8571532
• Log P: 1.9027026
• 摩尔折射率: 110.1157 cm^3
• 极化性: 37.00375 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.24
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6