2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 864981
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c([nH]nc1)C1CCN(c2nccnc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H21N5/c1-14-4-2-3-5-16(14)17-12-22-23-19(17)15-6-10-24(11-7-15)18-13-20-8-9-21-18/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: DSNHCNMGRBWSQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8181841
• LogD (pH = 7.4): 2.818466
• Log P: 2.8184698
• 摩尔折射率: 97.0912 cm^3
• 极化性: 37.21551 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.5
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3