2,5-dimethyl-3-{3-[1-(2-propoxyethyl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase编号: 640149
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c(ccn1CCOCCC)c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: CCCOCCn1ccc(n1)c1cccc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H24N4O/c1-4-11-25-12-10-24-9-8-19(23-24)17-6-5-7-18(13-17)20-16(3)21-14-15(2)22-20/h5-9,13-14H,4,10-12H2,1-3H3
• InChIKey: KEYHRDAYQQNPTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1268713
• LogD (pH = 7.4): 3.1270058
• Log P: 3.1270075
• 摩尔折射率: 109.6751 cm^3
• 极化性: 40.663723 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.8
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7