2-methyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazine

• ChemBase编号: 782406
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-10-22-18(12-21-14)20(26)25-9-5-8-16(13-25)19-17(11-23-24-19)15-6-3-2-4-7-15/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3,(H,23,24)
• InChIKey: YWUAGSXTLXTFMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4592491
• LogD (pH = 7.4): 1.4593157
• Log P: 1.4593166
• 摩尔折射率: 100.3004 cm^3
• 极化性: 38.97286 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3