2-methyl-3-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase编号: 645366
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: n1c(ccn1CC=C)c1cc(c2nccnc2C)ccc1
• Canonical SMILES: C=CCn1ccc(n1)c1cccc(c1)c1nccnc1C
• InChI: InChI=1S/C17H16N4/c1-3-10-21-11-7-16(20-21)14-5-4-6-15(12-14)17-13(2)18-8-9-19-17/h3-9,11-12H,1,10H2,2H3
• InChIKey: INMSYCGSWZHGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC传统名: 2-methyl-3-{3-[1-(prop-2-en-1-yl)pyrazol-3-yl]phenyl}pyrazine
• 别名: 2-[3-(1-allyl-1H-pyrazol-3-yl)phenyl]-3-methylpyrazine

理论计算性质

JChem

• LogD (pH = 7.4): 2.8945308
• Log P: 2.8945324
• 摩尔折射率: 93.9302 cm^3
• 极化性: 34.424877 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8944044

Provided by Chembridge

• Log P: 2.97
• LOG S: -3.75
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0