{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine

• ChemBase编号: 629964
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(ncnn1C)C(NCc1cn(nc1)c1ccc(cc1)CCCC)CC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CNC(c1ncnn1C)CC
• InChI: InChI=1S/C20H28N6/c1-4-6-7-16-8-10-18(11-9-16)26-14-17(13-23-26)12-21-19(5-2)20-22-15-24-25(20)3/h8-11,13-15,19,21H,4-7,12H2,1-3H3
• InChIKey: SDYMJAKLJJXPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine
• IUPAC传统名: {[1-(4-butylphenyl)pyrazol-4-yl]methyl}[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amine
• 别名: N-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7964423
• LogD (pH = 7.4): 4.0013094
• Log P: 4.094807
• 摩尔折射率: 117.5469 cm^3
• 极化性: 40.874573 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.54
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 9