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

• ChemBase编号: 470469
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(C2CN(C(=O)c3ncc(nc3)C)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-14-6-3-4-8-17(14)18-11-24-25-20(18)16-7-5-9-26(13-16)21(27)19-12-22-15(2)10-23-19/h3-4,6,8,10-12,16H,5,7,9,13H2,1-2H3,(H,24,25)
• InChIKey: SFIKSLGGJFAGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.9726708
• LogD (pH = 7.4): 1.9727371
• Log P: 1.9727379
• 摩尔折射率: 105.3416 cm^3
• 极化性: 40.737892 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
• Acid pKa: 14.29815
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.45
• LOG S: -5.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4