1-(4-chlorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclobutane-1-carboxamide

• ChemBase编号: 579363
• 分子式: C19H25ClN4O2S
• 平均质量: 408.9454
• 单一同位素质量: 408.13867474
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O2S/c1-24-16(22-23-18(24)27-13-12-26-2)8-11-21-17(25)19(9-3-10-19)14-4-6-15(20)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,21,25)
• InChIKey: YAOMVPJQIKLRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.525998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8967726
• LogD (pH = 7.4): 2.8968277
• Log P: 2.8968284
• 摩尔折射率: 110.9492 cm^3
• 极化性: 42.169197 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -5.98
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8