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

• ChemBase编号: 569094
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(Cc2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-23-11-9-20-18(23)14-24-10-5-8-16(13-24)19-17(12-21-22-19)15-6-3-2-4-7-15/h2-4,6-7,9,11-12,16H,5,8,10,13-14H2,1H3,(H,21,22)
• InChIKey: WZWAOYHSHVWSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04509852
• LogD (pH = 7.4): 1.6008588
• Log P: 2.1992178
• 摩尔折射率: 97.2441 cm^3
• 极化性: 38.05892 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: 2.71
• LOG S: -2.85
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4