N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 414694
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H31N5O/c1-22(2,26-11-9-17-5-3-4-6-18(17)15-26)16-24-21(28)8-7-19-13-20-14-23-10-12-27(20)25-19/h3-6,13,23H,7-12,14-16H2,1-2H3,(H,24,28)
• InChIKey: YXGMWHQXLDNQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-methylpropyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.766239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.268468
• LogD (pH = 7.4): 0.1771429
• Log P: 1.5610551
• 摩尔折射率: 123.3199 cm^3
• 极化性: 43.311012 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 0.84
• LOG S: -2.7
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6