3-[5-(carbamoylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide

• ChemBase编号: 412072
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(CC(=O)N)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)CC(=O)N
• InChI: InChI=1S/C16H25N5O2/c17-15(22)11-20-7-8-21-14(10-20)9-13(19-21)5-6-16(23)18-12-3-1-2-4-12/h9,12H,1-8,10-11H2,(H2,17,22)(H,18,23)
• InChIKey: BJIPHBWCVYXGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(carbamoylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide
• IUPAC传统名: 3-[5-(carbamoylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide
• 别名: 3-[5-(2-amino-2-oxoethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 15.352208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62720823
• LogD (pH = 7.4): -0.5119978
• Log P: -0.51031226
• 摩尔折射率: 97.9363 cm^3
• 极化性: 33.50634 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -0.95
• LOG S: -2.03
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6