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

• ChemBase编号: 575827
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2nccnc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H21N5/c1-14-4-6-15(7-5-14)17-11-22-23-19(17)16-3-2-10-24(13-16)18-12-20-8-9-21-18/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,22,23)
• InChIKey: DVNORQAFAOFLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.49
• LOG S: -4.51
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.8597627
• LogD (pH = 7.4): 2.860023
• Log P: 2.8600264
• 摩尔折射率: 96.9924 cm^3
• 极化性: 37.214424 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
• Acid pKa: 14.455754
• 质子受体: 4
• 质子供体: 1