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

• ChemBase编号: 415611
• 分子式: C13H16N10OS
• 平均质量: 360.39754
• 单一同位素质量: 360.12292618
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCCSc2n(nnn2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NCCSc1nnnn1C
• InChI: InChI=1S/C13H16N10OS/c1-9-16-18-21-23(9)11-5-3-10(4-6-11)15-12(24)14-7-8-25-13-17-19-20-22(13)2/h3-6H,7-8H2,1-2H3,(H2,14,15,24)
• InChIKey: JKACYBHLGXBAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.561525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.49554396
• LogD (pH = 7.4): 0.49554422
• Log P: 0.49554425
• 摩尔折射率: 109.871 cm^3
• 极化性: 34.87627 Å^3
• 极化表面积: 128.33 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: 7
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.37
• 极化表面积: 128.33 Å^2
• 可自由旋转的化学键: 6