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

• ChemBase编号: 461778
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H22N6O3/c1-23-10-13-18-15(24-20-13)4-5-17-14(22)3-2-11-8-12-9-16-6-7-21(12)19-11/h8,16H,2-7,9-10H2,1H3,(H,17,22)
• InChIKey: ADDVQDBHVOYKQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.880325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9529588
• LogD (pH = 7.4): -1.2710576
• Log P: -0.8324343
• 摩尔折射率: 98.6545 cm^3
• 极化性: 32.96706 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.13
• LOG S: -1.13
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 8