4-ethyl-1-methyl-3-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 856484
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C2c3c(C(=O)C2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c1-3-24-18(21-22(2)20(24)27)13-8-10-23(11-9-13)19(26)16-12-17(25)15-7-5-4-6-14(15)16/h4-7,13,16H,3,8-12H2,1-2H3
• InChIKey: JYXUCNNZINUNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.240468
• LogD (pH = 7.4): 1.240468
• Log P: 1.240468
• 摩尔折射率: 101.027 cm^3
• 极化性: 38.282707 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 3