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

• ChemBase编号: 663025
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC(=O)Nc1c(C2CC2)cccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)Nc1ccccc1C1CC1)C1CCNCC1
• InChI: InChI=1S/C20H27N5O2/c1-2-24-19(15-9-11-21-12-10-15)23-25(20(24)27)13-18(26)22-17-6-4-3-5-16(17)14-7-8-14/h3-6,14-15,21H,2,7-13H2,1H3,(H,22,26)
• InChIKey: ABRSAZXULLBRMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.665831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1806917
• LogD (pH = 7.4): -0.52728575
• Log P: 1.9064518
• 摩尔折射率: 104.8897 cm^3
• 极化性: 39.65002 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: 1.26
• LOG S: -2.97
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 6