1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 497614
• 分子式: C16H13FN4OS
• 平均质量: 328.3640232
• 单一同位素质量: 328.07941028
• SMILES: n1c(NC(=O)NCc2ccc(F)cc2)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1ccc(cc1)F
• InChI: InChI=1S/C16H13FN4OS/c17-13-8-6-11(7-9-13)10-18-15(22)20-16-19-14(21-23-16)12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21,22)
• InChIKey: VSQRKNUPSQOARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-(4-fluorobenzyl)-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.255107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3916755
• LogD (pH = 7.4): 4.391099
• Log P: 4.391684
• 摩尔折射率: 99.2295 cm^3
• 极化性: 32.824192 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.88
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4