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

• ChemBase编号: 793101
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12n(nc(c1)CN(CC)C)CCN(C(=O)C1Sc3c(C1)cccc3)C2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)C1Cc2c(S1)cccc2)C
• InChI: InChI=1S/C19H24N4OS/c1-3-21(2)12-15-11-16-13-22(8-9-23(16)20-15)19(24)18-10-14-6-4-5-7-17(14)25-18/h4-7,11,18H,3,8-10,12-13H2,1-2H3
• InChIKey: WISNAVHAIROYHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.366175
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0010878546
• LogD (pH = 7.4): 1.6147364
• Log P: 1.9408526
• 摩尔折射率: 113.9132 cm^3
• 极化性: 39.46011 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: 1.74
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4