ethyl(methyl){[5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 466607
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN(CC)C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C19H26N4OS/c1-3-21(2)11-14-10-15-12-22(8-9-23(15)20-14)19(24)17-13-25-18-7-5-4-6-16(17)18/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: FKMOVIWRADLUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl){[5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: ethyl(methyl){[5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: N-methyl-N-{[5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97494125
• LogD (pH = 7.4): 2.5907557
• Log P: 2.9168599
• 摩尔折射率: 113.6495 cm^3
• 极化性: 38.388477 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4