3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase编号: 572981
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1ccc(OCc2sccc2)cc1)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C19H23N5O2S/c1-3-17(18-20-13-21-24(18)4-2)23-19(25)22-14-7-9-15(10-8-14)26-12-16-6-5-11-27-16/h5-11,13,17H,3-4,12H2,1-2H3,(H2,22,23,25)
• InChIKey: SVYIUPVOXLTZLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.567806
• LogD (pH = 7.4): 3.567844
• Log P: 3.5678446
• 摩尔折射率: 118.2437 cm^3
• 极化性: 39.935047 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.41
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8