ethyl 2-[4-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 672719
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(nnc1)CNC(=O)Nc1ccc(CC(=O)OCC)cc1)C1CCCCC1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H27N5O3/c1-2-28-19(26)12-15-8-10-16(11-9-15)23-20(27)21-13-18-24-22-14-25(18)17-6-4-3-5-7-17/h8-11,14,17H,2-7,12-13H2,1H3,(H2,21,23,27)
• InChIKey: YKRRBGULZDWXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl {4-[({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.520847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9830897
• LogD (pH = 7.4): 1.9831998
• Log P: 1.9832015
• 摩尔折射率: 108.3412 cm^3
• 极化性: 40.268883 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 2.76
• LOG S: -4.37
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8