N-cyclopropyl-3-{5-[2-(dimethylamino)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 545259
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)CN(C)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1cc2n(n1)CCN(C2)C(=O)CN(C)C
• InChI: InChI=1S/C16H25N5O2/c1-19(2)11-16(23)20-7-8-21-14(10-20)9-13(18-21)5-6-15(22)17-12-3-4-12/h9,12H,3-8,10-11H2,1-2H3,(H,17,22)
• InChIKey: SHHAADMCPYVXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(dimethylamino)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(dimethylamino)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopropyl-3-[5-(N,N-dimethylglycyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.183014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9419882
• LogD (pH = 7.4): -1.3052474
• Log P: -0.9520975
• 摩尔折射率: 98.5277 cm^3
• 极化性: 33.584015 Å^3
• 极化表面积: 70.47 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: -1.47
• LOG S: -1.58
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6