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

• ChemBase编号: 463633
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1nn2c(c1)CNCC2)Cc1nccs1
• InChI: InChI=1S/C16H23N5O2S/c1-23-8-7-20(12-15-18-5-9-24-15)16(22)3-2-13-10-14-11-17-4-6-21(14)19-13/h5,9-10,17H,2-4,6-8,11-12H2,1H3
• InChIKey: MONHOECDCCYAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3984966
• LogD (pH = 7.4): -0.72448534
• Log P: -0.28596985
• 摩尔折射率: 103.4098 cm^3
• 极化性: 35.58676 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8