3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 749990
• 分子式: C16H14FN5OS
• 平均质量: 343.3786632
• 单一同位素质量: 343.09030931
• SMILES: s1c(nnc1c1ccc(cc1)F)NC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccc(cc1)F)NCCc1cccnc1
• InChI: InChI=1S/C16H14FN5OS/c17-13-5-3-12(4-6-13)14-21-22-16(24-14)20-15(23)19-9-7-11-2-1-8-18-10-11/h1-6,8,10H,7,9H2,(H2,19,20,22,23)
• InChIKey: ODIUBJXEDOOCJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4324198
• LogD (pH = 7.4): 2.521519
• Log P: 2.5233169
• 摩尔折射率: 101.8276 cm^3
• 极化性: 33.7936 Å^3
• 极化表面积: 79.8 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: 2.53
• LOG S: -2.57
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5