4-(4-ethyl-1H-pyrazol-5-yl)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase编号: 609830
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(nccc1)c1cc(c(CN2CCC(c3c(cn[nH]3)CC)CC2)cc1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C21H27N5/c1-3-17-14-22-24-21(17)18-7-11-25(12-8-18)15-19-5-6-20(13-16(19)2)26-10-4-9-23-26/h4-6,9-10,13-14,18H,3,7-8,11-12,15H2,1-2H3,(H,22,24)
• InChIKey: MPBXMRZXUCKRHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59737045
• LogD (pH = 7.4): 2.0829606
• Log P: 3.8892932
• 摩尔折射率: 108.0733 cm^3
• 极化性: 40.966698 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.55
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5