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

• ChemBase编号: 855022
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(nn(c1=O)Cc1cc(C(=O)OC)ccc1)C1CNCCC1)CC
• Canonical SMILES: COC(=O)c1cccc(c1)Cn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C18H24N4O3/c1-3-21-16(15-8-5-9-19-11-15)20-22(18(21)24)12-13-6-4-7-14(10-13)17(23)25-2/h4,6-7,10,15,19H,3,5,8-9,11-12H2,1-2H3
• InChIKey: DVRGDJZUMHUZHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9038795
• LogD (pH = 7.4): 0.34728965
• Log P: 2.2317371
• 摩尔折射率: 94.6231 cm^3
• 极化性: 36.31789 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.15
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6