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

• ChemBase编号: 653408
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCc1ccncc1
• InChI: InChI=1S/C16H21N5O/c22-16(19-8-5-13-3-6-17-7-4-13)2-1-14-11-15-12-18-9-10-21(15)20-14/h3-4,6-7,11,18H,1-2,5,8-10,12H2,(H,19,22)
• InChIKey: LHMZOCWECOLDFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.356468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3522692
• LogD (pH = 7.4): -0.5638902
• Log P: -0.12364085
• 摩尔折射率: 95.5323 cm^3
• 极化性: 32.484844 Å^3
• 极化表面积: 71.84 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: -1.15
• LOG S: -0.41
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6