3-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 555524
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n12c(cc(n1)CN(CC)C)CN(CCC(=O)N1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)CCC(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H31N5O/c1-3-24(2)16-20-14-21-17-25(12-13-27(21)23-20)10-9-22(28)26-11-8-18-6-4-5-7-19(18)15-26/h4-7,14H,3,8-13,15-17H2,1-2H3
• InChIKey: FRZWDRSKNPUTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
• 别名: ({5-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)ethyl(methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2974088
• LogD (pH = 7.4): 0.9245486
• Log P: 1.5904226
• 摩尔折射率: 124.5035 cm^3
• 极化性: 43.38625 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.52
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6