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

• ChemBase编号: 486491
• 分子式: C19H19FN6OS
• 平均质量: 398.4571632
• 单一同位素质量: 398.13250848
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCSc1ncn[nH]1)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C19H19FN6OS/c1-13-5-6-17(27-13)18-14(10-21-7-8-28-19-22-12-23-24-19)11-26(25-18)16-4-2-3-15(20)9-16/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)
• InChIKey: KGHRISFXNXHGSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.221419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6019132
• LogD (pH = 7.4): 1.8396524
• Log P: 1.9855478
• 摩尔折射率: 109.5748 cm^3
• 极化性: 42.286602 Å^3
• 极化表面积: 84.56 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: 6
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.74
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 8