methyl 2-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 761539
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Nc2c(C(=O)OC)cccc2)CCC1)CC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H25N5O4/c1-4-24-16(21-22(2)19(24)27)13-8-7-11-23(12-13)18(26)20-15-10-6-5-9-14(15)17(25)28-3/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3,(H,20,26)
• InChIKey: ZPPCYWKZEWHKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 2-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 2-({[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.811009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.674905
• LogD (pH = 7.4): 2.6748893
• Log P: 2.6749053
• 摩尔折射率: 104.7082 cm^3
• 极化性: 39.028114 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.74
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 5