4-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 457120
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CCn1ncnc1CN1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H23N7O2/c1-2-22-15(17-12-18-22)11-20-3-4-23-13(10-20)9-14(19-23)16(24)21-5-7-25-8-6-21/h9,12H,2-8,10-11H2,1H3
• InChIKey: XCJAISPRSMJWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• 别名: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.55590785
• LogD (pH = 7.4): -0.54799277
• Log P: -0.54789096
• 摩尔折射率: 115.7526 cm^3
• 极化性: 34.590145 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.42
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 4