1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 447462
• 分子式: C15H19N9OS
• 平均质量: 373.43606
• 单一同位素质量: 373.14332727
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(c2nnc([nH]2)CC)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N9OS/c1-3-12-18-13(20-19-12)10-5-4-6-11(9-10)17-14(25)16-7-8-26-15-21-22-23-24(15)2/h4-6,9H,3,7-8H2,1-2H3,(H2,16,17,25)(H,18,19,20)
• InChIKey: ZHKOIOOKWRXFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 10.398042
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1033938
• LogD (pH = 7.4): 1.1041064
• Log P: 1.1045043
• 摩尔折射率: 125.8356 cm^3
• 极化性: 37.541706 Å^3
• 极化表面积: 126.3 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: 6
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.55
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 7