1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 767952
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C20H26N6/c1-3-26-19(21-14-23-26)13-25-10-4-5-17(12-25)20-18(11-22-24-20)16-8-6-15(2)7-9-16/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3,(H,22,24)
• InChIKey: SNHSPODLTJSSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.457654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7560198
• LogD (pH = 7.4): 2.3753057
• Log P: 2.7055814
• 摩尔折射率: 117.2599 cm^3
• 极化性: 40.75549 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 3.22
• LOG S: -3.5
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5