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

• ChemBase编号: 714994
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(noc1CN(C(=O)CCc1nn2c(c1)CNCC2)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N7O2/c1-24(12-16-21-18(23-27-16)13-3-2-6-19-10-13)17(26)5-4-14-9-15-11-20-7-8-25(15)22-14/h2-3,6,9-10,20H,4-5,7-8,11-12H2,1H3
• InChIKey: AVQJGFDTEBGMNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0747857
• LogD (pH = 7.4): -0.387182
• Log P: 0.051514514
• 摩尔折射率: 121.0282 cm^3
• 极化性: 37.90642 Å^3

Provided by Chembridge

• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.93