1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 330116
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCN(CCn2ncnc2)CC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C17H21N7O2/c1-12-9-14(15-13(2)21-26-16(15)20-12)17(25)23-6-3-22(4-7-23)5-8-24-11-18-10-19-24/h9-11H,3-8H2,1-2H3
• InChIKey: PADAYAUPPXEUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 3,6-dimethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5171229
• LogD (pH = 7.4): -0.58653337
• Log P: -0.54262763
• 摩尔折射率: 107.8948 cm^3
• 极化性: 35.980698 Å^3
• 极化表面积: 93.18 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: 7
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.06
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 4