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

• ChemBase编号: 865111
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N5/c1-16-7-8-19(13-17(16)2)23-20(14-25-28-23)15-29-11-9-18(10-12-29)24-26-21-5-3-4-6-22(21)27-24/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: ANSAORGCKRRCMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.382078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2850752
• LogD (pH = 7.4): 3.2057352
• Log P: 4.9577703
• 摩尔折射率: 118.2821 cm^3
• 极化性: 47.411167 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: 4.62
• LOG S: -5.37
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4