{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 344387
• 分子式: C21H22N6OS
• 平均质量: 406.50398
• 单一同位素质量: 406.15758035
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCCSc1[nH]nnc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCCSc1cnn[nH]1
• InChI: InChI=1S/C21H22N6OS/c1-27-15-17(13-22-11-12-29-20-14-23-26-24-20)21(25-27)16-7-9-19(10-8-16)28-18-5-3-2-4-6-18/h2-10,14-15,22H,11-13H2,1H3,(H,23,24,26)
• InChIKey: UDCNLVGTEJNYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amine
• 别名: N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,3-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.3738966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6914367
• LogD (pH = 7.4): 1.9482872
• Log P: 2.1358402
• 摩尔折射率: 127.5632 cm^3
• 极化性: 45.812912 Å^3
• 极化表面积: 80.65 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: 6
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.87
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 9