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

• ChemBase编号: 723194
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H28N6O/c29-22(23-16-5-1-2-6-16)10-9-17-13-18-14-27(11-12-28(18)26-17)15-21-24-19-7-3-4-8-20(19)25-21/h3-4,7-8,13,16H,1-2,5-6,9-12,14-15H2,(H,23,29)(H,24,25)
• InChIKey: YKRWLTUKFFDDSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1244134
• LogD (pH = 7.4): 1.8765677
• Log P: 1.9025449
• 摩尔折射率: 122.8796 cm^3
• 极化性: 44.339012 Å^3
• 极化表面积: 78.84 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: 1.72
• LOG S: -3.53
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6