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

• ChemBase编号: 540182
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(noc1CCC(=O)NCc1nn2c(c1)CNCC2)c1cnccc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N7O2/c25-15(20-10-13-8-14-11-19-6-7-24(14)22-13)3-4-16-21-17(23-26-16)12-2-1-5-18-9-12/h1-2,5,8-9,19H,3-4,6-7,10-11H2,(H,20,25)
• InChIKey: QPJHLNRLLDEUOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.292661
• LogD (pH = 7.4): -0.6108614
• Log P: -0.18407235
• 摩尔折射率: 116.1315 cm^3
• 极化性: 36.071075 Å^3
• 极化表面积: 110.76 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: 7
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.34
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6