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

• ChemBase编号: 837039
• 分子式: C19H26ClN5OS
• 平均质量: 407.96064
• 单一同位素质量: 407.15465916
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H26ClN5OS/c1-24(2)11-12-27-18-23-22-16(25(18)3)13-21-17(26)19(9-4-10-19)14-5-7-15(20)8-6-14/h5-8H,4,9-13H2,1-3H3,(H,21,26)
• InChIKey: KWEPFZLFBHSTBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.538022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.092434734
• LogD (pH = 7.4): 1.6690295
• Log P: 2.7254357
• 摩尔折射率: 113.2254 cm^3
• 极化性: 42.983276 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7