N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 394480
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H30N6O/c28-21(7-6-18-13-19-15-23-9-12-27(19)25-18)24-16-20(17-5-4-8-22-14-17)26-10-2-1-3-11-26/h4-5,8,13-14,20,23H,1-3,6-7,9-12,15-16H2,(H,24,28)
• InChIKey: HOHREWKTSZACIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.476356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8756492
• LogD (pH = 7.4): -0.47030863
• Log P: 0.5164757
• 摩尔折射率: 120.6086 cm^3
• 极化性: 42.48682 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -1.44
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7