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

• ChemBase编号: 594682
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2nccnc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C20H21N5O/c1-14-4-6-15(7-5-14)17-11-23-24-19(17)16-3-2-10-25(13-16)20(26)18-12-21-8-9-22-18/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,23,24)
• InChIKey: NZFKXGNRYNFDIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8413013
• LogD (pH = 7.4): 1.8413669
• Log P: 1.8413677
• 摩尔折射率: 100.7501 cm^3
• 极化性: 38.97058 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