N-ethyl-3-methyl-4-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 547038
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1c(cc(C(=O)NCC)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H22N6O2S/c1-4-17-14(23)12-5-6-13(10(2)9-12)20-15(24)18-7-8-25-16-19-11(3)21-22-16/h5-6,9H,4,7-8H2,1-3H3,(H,17,23)(H2,18,20,24)(H,19,21,22)
• InChIKey: KSPSYEVZHKDSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-4-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: N-ethyl-3-methyl-4-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• 别名: N-ethyl-3-methyl-4-{[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 8.357562
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1864896
• LogD (pH = 7.4): 2.1430073
• Log P: 2.1870897
• 摩尔折射率: 102.2696 cm^3
• 极化性: 36.86596 Å^3
• 极化表面积: 111.8 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: 4
• 质子供体: 4
• Log P: 1.82
• LOG S: -3.4
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 7