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

• ChemBase编号: 664596
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1n(Cc2nnc(o2)CC)ccc1c1cc(c2c(nccn2)OC)ccc1
• Canonical SMILES: CCc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1nccnc1OC
• InChI: InChI=1S/C19H18N6O2/c1-3-16-22-23-17(27-16)12-25-10-7-15(24-25)13-5-4-6-14(11-13)18-19(26-2)21-9-8-20-18/h4-11H,3,12H2,1-2H3
• InChIKey: PWCRQDBKCLFSFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0712833
• LogD (pH = 7.4): 2.0713773
• Log P: 2.0713785
• 摩尔折射率: 110.8855 cm^3
• 极化性: 39.835567 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 6