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

• ChemBase编号: 694580
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2ccc(cc2)S(=O)(=O)C)nnc1C
• InChI: InChI=1S/C15H21N5O3S2/c1-4-20-11(2)18-19-15(20)24-10-9-16-14(21)17-12-5-7-13(8-6-12)25(3,22)23/h5-8H,4,9-10H2,1-3H3,(H2,16,17,21)
• InChIKey: YOTWIQXEOPFCEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.713371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4200725
• LogD (pH = 7.4): 0.4205172
• Log P: 0.42052492
• 摩尔折射率: 102.2794 cm^3
• 极化性: 38.203922 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.18
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7