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

• ChemBase编号: 590347
• 分子式: C16H18FN5S
• 平均质量: 331.4110232
• 单一同位素质量: 331.12669482
• SMILES: c1(c(snn1)CNCc1c(n[nH]c1)c1ccc(cc1)F)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1snnc1C(C)C
• InChI: InChI=1S/C16H18FN5S/c1-10(2)15-14(23-22-21-15)9-18-7-12-8-19-20-16(12)11-3-5-13(17)6-4-11/h3-6,8,10,18H,7,9H2,1-2H3,(H,19,20)
• InChIKey: UPMYTVLZCHGMOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.760772
• LogD (pH = 7.4): 3.4213223
• Log P: 3.8320987
• 摩尔折射率: 90.4616 cm^3
• 极化性: 34.90396 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.15
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6