methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 515964
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1Cc2n(nc(c2)C(=O)OC)CC1)C
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C17H21N7O2/c1-12-6-14(13(2)24(12)22-10-18-19-11-22)8-21-4-5-23-15(9-21)7-16(20-23)17(25)26-3/h6-7,10-11H,4-5,8-9H2,1-3H3
• InChIKey: MEPDZAVWQCHAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8586128
• LogD (pH = 7.4): -0.62107855
• Log P: -0.51929754
• 摩尔折射率: 113.1871 cm^3
• 极化性: 36.039143 Å^3
• 极化表面积: 83.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.85
• 极化表面积: 83.0 Å^2
• 可自由旋转的化学键: 5