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

• ChemBase编号: 501983
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2c(n[nH]c2)c2cc(c(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H25N5O/c1-16-7-8-18(13-17(16)2)22-19(14-24-26-22)15-27-9-11-28(12-10-27)23-25-20-5-3-4-6-21(20)29-23/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,26)
• InChIKey: XFSCQRPREMHXTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.992647
• LogD (pH = 7.4): 4.6554565
• Log P: 5.0478544
• 摩尔折射率: 115.8217 cm^3
• 极化性: 45.89723 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.97
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4