1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 330486
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H31N5O/c1-23(2,3)21-13-18(25-26-21)15-28-10-8-16(9-11-28)22-20(14-24-27-22)17-6-5-7-19(12-17)29-4/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: IRDAELAWFRNSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.785918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6437408
• LogD (pH = 7.4): 3.2962978
• Log P: 3.6723306
• 摩尔折射率: 118.3362 cm^3
• 极化性: 46.082066 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.01
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6