2-methoxyethyl 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 859939
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCN(C(=O)OCCOC)C2
• Canonical SMILES: COCCOC(=O)N1CCn2c(C1)cc(n2)CN(Cc1nccs1)C
• InChI: InChI=1S/C16H23N5O3S/c1-19(12-15-17-3-8-25-15)10-13-9-14-11-20(4-5-21(14)18-13)16(22)24-7-6-23-2/h3,8-9H,4-7,10-12H2,1-2H3
• InChIKey: KBHFXRWLOSGRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: 2-methoxyethyl 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17503978
• LogD (pH = 7.4): 0.36641222
• Log P: 0.3694898
• 摩尔折射率: 105.5194 cm^3
• 极化性: 36.39226 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.45
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8