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

• ChemBase编号: 522736
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCN(C2)C(C(=O)NCC(C)C)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(C(=O)NCC(C)C)C)Cc1cocc1
• InChI: InChI=1S/C20H31N5O2/c1-15(2)10-21-20(26)16(3)24-6-7-25-19(13-24)9-18(22-25)12-23(4)11-17-5-8-27-14-17/h5,8-9,14-16H,6-7,10-13H2,1-4H3,(H,21,26)
• InChIKey: NQKZFHAHIIQRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-N-(2-methylpropyl)propanamide
• IUPAC传统名: 2-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-N-(2-methylpropyl)propanamide
• 别名: 2-[2-{[(3-furylmethyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-isobutylpropanamide

理论计算性质

JChem

• Acid pKa: 15.276639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.570296
• LogD (pH = 7.4): 1.6421449
• Log P: 1.6863503
• 摩尔折射率: 117.6007 cm^3
• 极化性: 40.980457 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 8