{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl})amine

• ChemBase编号: 492652
• 分子式: C16H18FN5S2
• 平均质量: 363.4760232
• 单一同位素质量: 363.09876582
• SMILES: s1c(nnc1C)SCCCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18FN5S2/c1-11-20-22-16(24-11)23-8-2-7-18-9-13-10-19-21-15(13)12-3-5-14(17)6-4-12/h3-6,10,18H,2,7-9H2,1H3,(H,19,21)
• InChIKey: DEXKMIMTEDNGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1930699
• LogD (pH = 7.4): 0.9013526
• Log P: 2.980037
• 摩尔折射率: 98.9817 cm^3
• 极化性: 37.975193 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.83
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8