2-methoxy-3-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase编号: 692448
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2c(nccn2)OC)ccc1
• Canonical SMILES: COc1nccnc1c1cccc(c1)c1ccn(n1)Cc1noc(n1)C
• InChI: InChI=1S/C18H16N6O2/c1-12-21-16(23-26-12)11-24-9-6-15(22-24)13-4-3-5-14(10-13)17-18(25-2)20-8-7-19-17/h3-10H,11H2,1-2H3
• InChIKey: NACOIHXKTAJBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2-methoxy-3-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2-methoxy-3-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5913856
• LogD (pH = 7.4): 2.5914805
• Log P: 2.5914817
• 摩尔折射率: 106.1328 cm^3
• 极化性: 37.99111 Å^3
• 极化表面积: 91.75 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: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.26
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5