1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 359808
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)c1[nH]ncc1)C
• InChI: InChI=1S/C20H25N5/c1-14-5-6-15(2)18(10-14)20-17(11-22-24-20)13-25-9-3-4-16(12-25)19-7-8-21-23-19/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: SYVXZPWZTPSPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.120833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45978934
• LogD (pH = 7.4): 1.9657049
• Log P: 3.7377224
• 摩尔折射率: 103.4634 cm^3
• 极化性: 39.819706 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.28
• LOG S: -3.44
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4