2-[5-(3-cyclohexyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 702751
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(c2c(n[nH]c2)C2CCCCC2)onc1c1nccnc1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1c1onc(n1)c1cnccn1
• InChI: InChI=1S/C15H16N6O/c1-2-4-10(5-3-1)13-11(8-18-20-13)15-19-14(21-22-15)12-9-16-6-7-17-12/h6-10H,1-5H2,(H,18,20)
• InChIKey: VAXHUTALERUDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.813878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.603543
• LogD (pH = 7.4): 2.6020215
• Log P: 2.6036801
• 摩尔折射率: 101.9821 cm^3
• 极化性: 31.291895 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.99
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3