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

• ChemBase编号: 603513
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n12c(cc(n1)CNC(=O)CCN1C(=O)CCCCC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCN1CCCCCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-16(2)14-23-10-11-25-18(15-23)12-17(22-25)13-21-19(26)7-9-24-8-5-3-4-6-20(24)27/h12,16H,3-11,13-15H2,1-2H3,(H,21,26)
• InChIKey: ILUCQHDAENCSGP-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}-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.531607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6748106
• LogD (pH = 7.4): 0.093484476
• Log P: 0.83291477
• 摩尔折射率: 117.0487 cm^3
• 极化性: 40.851746 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.37
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7