{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine

• ChemBase编号: 678093
• 分子式: C16H15FN6S
• 平均质量: 342.3939032
• 单一同位素质量: 342.10629373
• SMILES: c12nc(cn1ncs2)C(NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C16H15FN6S/c1-10(14-8-23-16(21-14)24-9-20-23)18-6-12-7-19-22-15(12)11-2-4-13(17)5-3-11/h2-5,7-10,18H,6H2,1H3,(H,19,22)
• InChIKey: YBLSKQILZPNLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethanamine

理论计算性质

JChem

• Acid pKa: 14.503402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93695873
• LogD (pH = 7.4): 2.647972
• Log P: 3.1957169
• 摩尔折射率: 112.1094 cm^3
• 极化性: 35.155624 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.09
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5