1-(1H-imidazol-4-ylmethyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 574097
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc[nH]c2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23N5O/c1-25-17-4-2-3-15(9-17)18-11-22-23-19(18)14-5-7-24(8-6-14)12-16-10-20-13-21-16/h2-4,9-11,13-14H,5-8,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: DAXRJIABPJRASI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.894076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3543954
• LogD (pH = 7.4): 1.2299174
• Log P: 1.7846191
• 摩尔折射率: 99.0602 cm^3
• 极化性: 38.790085 Å^3
• 极化表面积: 69.83 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.75
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5