methyl 5-[2-(morpholin-4-yl)butanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 521516
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)C(N1CCOCC1)CC)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCn2c(C1)cc(n2)C(=O)OC)N1CCOCC1
• InChI: InChI=1S/C16H24N4O4/c1-3-14(18-6-8-24-9-7-18)15(21)19-4-5-20-12(11-19)10-13(17-20)16(22)23-2/h10,14H,3-9,11H2,1-2H3
• InChIKey: WHJDVKQXZUGQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(morpholin-4-yl)butanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(morpholin-4-yl)butanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(2-morpholin-4-ylbutanoyl)-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): -0.43050888
• LogD (pH = 7.4): 0.24993996
• Log P: 0.27148512
• 摩尔折射率: 98.8585 cm^3
• 极化性: 33.871094 Å^3
• 极化表面积: 76.9 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: 0.9
• LOG S: -2.42
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5