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

• ChemBase编号: 603052
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(ncnn1C)C(C1CC1)NC(=O)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C17H23N5OS/c1-3-10-24-14-8-6-13(7-9-14)20-17(23)21-15(12-4-5-12)16-18-11-19-22(16)2/h6-9,11-12,15H,3-5,10H2,1-2H3,(H2,20,21,23)
• InChIKey: XRDLWXAAZMWDNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0363293
• LogD (pH = 7.4): 3.036369
• Log P: 3.0363698
• 摩尔折射率: 110.2795 cm^3
• 极化性: 36.99081 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7