2,5-dimethyl-3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrazine

• ChemBase编号: 720080
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(N2CCC(CC2)CCn2nccc2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C16H23N5/c1-13-12-17-14(2)16(19-13)20-9-4-15(5-10-20)6-11-21-8-3-7-18-21/h3,7-8,12,15H,4-6,9-11H2,1-2H3
• InChIKey: KOYYYQGIHPOEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}pyrazine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.5673703
• LogD (pH = 7.4): 1.5680918
• Log P: 1.5681009
• 摩尔折射率: 95.5897 cm^3
• 极化性: 31.68834 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4