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

• ChemBase编号: 784084
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(noc1CCCC(=O)NCc1nn2c(c1)CNCC2)c1ccncc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H21N7O2/c26-16(21-11-14-10-15-12-20-8-9-25(15)23-14)2-1-3-17-22-18(24-27-17)13-4-6-19-7-5-13/h4-7,10,20H,1-3,8-9,11-12H2,(H,21,26)
• InChIKey: VEXXAWRKSGSWHA-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}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.74815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8671918
• LogD (pH = 7.4): -0.19055583
• Log P: 0.23616685
• 摩尔折射率: 120.7325 cm^3
• 极化性: 37.904285 Å^3
• 极化表面积: 110.76 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: 7
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.47
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7