1-{3-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 687178
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCn2c(=O)cccc2C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H27N5O3/c1-4-23-18(20-21(3)19(23)27)15-8-6-11-22(13-15)16(25)10-12-24-14(2)7-5-9-17(24)26/h5,7,9,15H,4,6,8,10-13H2,1-3H3
• InChIKey: XDCXDCNOBLZGQS-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}-6-methyl-1,2-dihydropyridin-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}-6-methylpyridin-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}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49468163
• LogD (pH = 7.4): 0.49468172
• Log P: 0.49468172
• 摩尔折射率: 104.4525 cm^3
• 极化性: 38.58987 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: -0.95
• LOG S: -2.42
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 5