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

• ChemBase编号: 738860
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C2)C(C(=O)NC1CCCC1)C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-16(21(28)22-17-6-2-3-7-17)25-12-13-26-19(15-25)14-18(23-26)8-9-20(27)24-10-4-5-11-24/h14,16-17H,2-13,15H2,1H3,(H,22,28)
• InChIKey: VRXRMTAPJYMQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanamide
• IUPAC传统名: N-cyclopentyl-2-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanamide
• 别名: N-cyclopentyl-2-[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.310132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6840968
• LogD (pH = 7.4): 0.90785265
• Log P: 0.9116016
• 摩尔折射率: 119.7646 cm^3
• 极化性: 41.967953 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: 1.4
• LOG S: -3.22
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6