3-(3-{1-[2-(ethylsulfanyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine-2-carbonitrile

• ChemBase编号: 648356
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: n1c(ccn1CCSCC)c1cc(c2c(C#N)nccn2)ccc1
• Canonical SMILES: CCSCCn1ccc(n1)c1cccc(c1)c1nccnc1C#N
• InChI: InChI=1S/C18H17N5S/c1-2-24-11-10-23-9-6-16(22-23)14-4-3-5-15(12-14)18-17(13-19)20-7-8-21-18/h3-9,12H,2,10-11H2,1H3
• InChIKey: IYVCMURZPXPISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[2-(ethylsulfanyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(3-{1-[2-(ethylsulfanyl)ethyl]pyrazol-3-yl}phenyl)pyrazine-2-carbonitrile
• 别名: 3-(3-{1-[2-(ethylthio)ethyl]-1H-pyrazol-3-yl}phenyl)-2-pyrazinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3191483
• LogD (pH = 7.4): 3.3192565
• Log P: 3.319258
• 摩尔折射率: 107.4493 cm^3
• 极化性: 39.4946 Å^3
• 极化表面积: 67.39 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6