3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 326332
• 分子式: C15H13N5OS
• 平均质量: 311.36162
• 单一同位素质量: 311.08408106
• SMILES: n1c(NC(=O)NCc2ncccc2)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C15H13N5OS/c21-14(17-10-12-8-4-5-9-16-12)19-15-18-13(20-22-15)11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,19,20,21)
• InChIKey: NACMLOBIFRHKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(pyridin-2-ylmethyl)urea
• 别名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.252312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.152014
• LogD (pH = 7.4): 3.169236
• Log P: 3.1700566
• 摩尔折射率: 96.334 cm^3
• 极化性: 32.24886 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.05
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4