1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 854054
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc(S(=O)(=O)C)ccc1C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H19N5O3S/c1-8-5-6-11(23(4,21)22)7-12(8)17-14(20)15-9(2)13-16-10(3)18-19-13/h5-7,9H,1-4H3,(H2,15,17,20)(H,16,18,19)
• InChIKey: SROSRTZNMDVPKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0268545
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2175207
• LogD (pH = 7.4): 1.2080843
• Log P: 1.2179353
• 摩尔折射率: 89.4586 cm^3
• 极化性: 33.29214 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.46
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4