1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 405248
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2cn(nc2)CC)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H27N5/c1-3-26-14-17(11-23-26)13-25-10-4-5-19(15-25)21-20(12-22-24-21)18-8-6-16(2)7-9-18/h6-9,11-12,14,19H,3-5,10,13,15H2,1-2H3,(H,22,24)
• InChIKey: FZPMJHLMTOZMDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23049892
• LogD (pH = 7.4): 1.9053587
• Log P: 3.3189347
• 摩尔折射率: 118.7588 cm^3
• 极化性: 41.662045 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: 3.25
• LOG S: -3.52
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5