N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 862932
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n12c(cc(n1)CNC(=O)c1sc(cc1)C1OCCC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C20H28N4O2S/c1-14(2)12-23-7-8-24-16(13-23)10-15(22-24)11-21-20(25)19-6-5-18(27-19)17-4-3-9-26-17/h5-6,10,14,17H,3-4,7-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: BQJUBZNXHNCANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09448348
• LogD (pH = 7.4): 1.8627781
• Log P: 2.6022055
• 摩尔折射率: 118.6746 cm^3
• 极化性: 41.024 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.68
• LOG S: -3.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6