{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 553743
• 分子式: C21H22N6S
• 平均质量: 390.50458
• 单一同位素质量: 390.16266573
• SMILES: n1(c(nnc1)SCCNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1)C
• Canonical SMILES: Cn1cnnc1SCCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N6S/c1-27-15-24-26-21(27)28-12-11-22-13-19-14-23-25-20(19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,14-15,22H,11-13H2,1H3,(H,23,25)
• InChIKey: WBXGKOMEUIAFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanamine

理论计算性质

JChem

• Acid pKa: 14.475674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44776246
• LogD (pH = 7.4): 1.869397
• Log P: 3.5153368
• 摩尔折射率: 117.4859 cm^3
• 极化性: 46.52061 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -5.21
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8