N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 474499
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(N[C@H]1CCC[C@H]1Cc1ccc(cc1)F)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H27FN4O/c22-17-6-4-15(5-7-17)12-16-2-1-3-20(16)24-21(27)9-8-18-13-19-14-23-10-11-26(19)25-18/h4-7,13,16,20,23H,1-3,8-12,14H2,(H,24,27)/t16-,20-/m0/s1
• InChIKey: CLDFAXLYQDHCQQ-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.957599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40931317
• LogD (pH = 7.4): 2.0831335
• Log P: 2.5216465
• 摩尔折射率: 114.1188 cm^3
• 极化性: 39.67879 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6