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

• ChemBase编号: 750853
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nccc1)c1cc(c(CN2CCC(c3ncc[nH]3)CC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCC(CC1)c1[nH]ccn1)n1cccn1
• InChI: InChI=1S/C19H23N5/c1-15-13-18(24-10-2-7-22-24)4-3-17(15)14-23-11-5-16(6-12-23)19-20-8-9-21-19/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3,(H,20,21)
• InChIKey: SAANYNPSJDDTAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2569435
• LogD (pH = 7.4): 0.85019803
• Log P: 2.7881794
• 摩尔折射率: 97.1953 cm^3
• 极化性: 37.36426 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.25
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4