2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 834307
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC(=O)NC(c1ccc(cc1)C)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NC(c1ccc(cc1)C)C)C1CCNCC1
• InChI: InChI=1S/C20H29N5O2/c1-4-24-19(17-9-11-21-12-10-17)23-25(20(24)27)13-18(26)22-15(3)16-7-5-14(2)6-8-16/h5-8,15,17,21H,4,9-13H2,1-3H3,(H,22,26)
• InChIKey: URLLKTGXLXOGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-(4-ethyl-5-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.36044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3250753
• LogD (pH = 7.4): -0.6716748
• Log P: 1.8970659
• 摩尔折射率: 105.0153 cm^3
• 极化性: 40.383892 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.66
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 6