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

• ChemBase编号: 785586
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCN(C(=O)OCCCC)C2
• Canonical SMILES: CCCCOC(=O)N1CCn2c(C1)cc(n2)CN(Cc1ccno1)C
• InChI: InChI=1S/C17H25N5O3/c1-3-4-9-24-17(23)21-7-8-22-15(12-21)10-14(19-22)11-20(2)13-16-5-6-18-25-16/h5-6,10H,3-4,7-9,11-13H2,1-2H3
• InChIKey: FSFWPRKIDLSTBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7140368
• LogD (pH = 7.4): 1.2779337
• Log P: 1.2929516
• 摩尔折射率: 105.1336 cm^3
• 极化性: 35.708065 Å^3
• 极化表面积: 76.63 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: 0.45
• LOG S: -1.11
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8