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

• ChemBase编号: 749108
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CN2C(=O)CCCCC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CN2CCCCCC2=O)nn(c1=O)C
• InChI: InChI=1S/C19H31N5O3/c1-3-24-16(20-21(2)19(24)27)13-15-8-11-22(12-9-15)18(26)14-23-10-6-4-5-7-17(23)25/h15H,3-14H2,1-2H3
• InChIKey: UGQWFYBGAHPLJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.479143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38095638
• LogD (pH = 7.4): 0.38095644
• Log P: 0.38095644
• 摩尔折射率: 102.0777 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: 1.08
• LOG S: -2.88
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 5