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

• ChemBase编号: 567031
• 分子式: C21H22N6OS
• 平均质量: 406.50398
• 单一同位素质量: 406.15758035
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCCSc1[nH]nnc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCCSc1cnn[nH]1)c1ccccc1
• InChI: InChI=1S/C21H22N6OS/c1-28-19-9-5-6-16(12-19)21-17(13-22-10-11-29-20-14-23-26-24-20)15-27(25-21)18-7-3-2-4-8-18/h2-9,12,14-15,22H,10-11,13H2,1H3,(H,23,24,26)
• InChIKey: HZHGFCLGUKSWGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.373964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69786483
• LogD (pH = 7.4): 1.9619977
• Log P: 2.1491377
• 摩尔折射率: 117.2439 cm^3
• 极化性: 46.529514 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: 3.63
• LOG S: -4.99
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 8