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

• ChemBase编号: 672362
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCN2C(=O)CCCCC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H31N5O3/c1-3-24-18(20-21(2)19(24)27)15-8-7-12-23(14-15)17(26)10-13-22-11-6-4-5-9-16(22)25/h15H,3-14H2,1-2H3
• InChIKey: AZXSQPQIXROOIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58527493
• LogD (pH = 7.4): 0.5852752
• Log P: 0.5852752
• 摩尔折射率: 102.048 cm^3
• 极化性: 39.083633 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.73
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 5