1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 357455
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2cc(c(cc2C)C)Cn2ncnc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C22H30N6/c1-4-18-11-24-26-22(18)19-5-7-27(8-6-19)12-20-10-21(17(3)9-16(20)2)13-28-15-23-14-25-28/h9-11,14-15,19H,4-8,12-13H2,1-3H3,(H,24,26)
• InChIKey: NGYSWMBJNRZVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.53534573
• LogD (pH = 7.4): 2.080946
• Log P: 3.7827096
• 摩尔折射率: 127.4429 cm^3
• 极化性: 42.90938 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.499746
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.74
• LOG S: -3.29
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4