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

• ChemBase编号: 817880
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: n1c(NC(=O)NCc2n(cnn2)CCC)snc1c1ccccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C15H17N7OS/c1-2-8-22-10-17-20-12(22)9-16-14(23)19-15-18-13(21-24-15)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,18,19,21,23)
• InChIKey: HGOHQMVDKIYPBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.249779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2220826
• LogD (pH = 7.4): 2.2216158
• Log P: 2.2222095
• 摩尔折射率: 105.6804 cm^3
• 极化性: 34.56449 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.89
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6