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

• ChemBase编号: 822184
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1C)c1ccc(CNC(=O)CCc2nn3c(c2)CNCC3)cc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C19H22N6O2/c1-13-22-19(24-27-13)15-4-2-14(3-5-15)11-21-18(26)7-6-16-10-17-12-20-8-9-25(17)23-16/h2-5,10,20H,6-9,11-12H2,1H3,(H,21,26)
• InChIKey: IAVLPKGZVNKWKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0650015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0292125
• LogD (pH = 7.4): 0.6526888
• Log P: 1.0913122
• 摩尔折射率: 123.4021 cm^3
• 极化性: 38.697533 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.2
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6