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

• ChemBase编号: 725414
• 分子式: C15H19ClN6O2S
• 平均质量: 382.86836
• 单一同位素质量: 382.09787256
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1cc(C(=O)N(C)C)c(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N(C)C)Cl)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H19ClN6O2S/c1-9-18-15(21-20-9)25-7-6-17-14(24)19-10-4-5-12(16)11(8-10)13(23)22(2)3/h4-5,8H,6-7H2,1-3H3,(H2,17,19,24)(H,18,20,21)
• InChIKey: KJGUJZHOQILXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,N-dimethyl-5-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-chloro-N,N-dimethyl-5-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• 别名: 2-chloro-N,N-dimethyl-5-{[({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: 8.357565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1366737
• LogD (pH = 7.4): 2.0931916
• Log P: 2.1372738
• 摩尔折射率: 102.1813 cm^3
• 极化性: 37.04588 Å^3
• 极化表面积: 103.01 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: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6