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

• ChemBase编号: 603611
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N7O3/c1-2-24-16(20-21-18(24)28)12-7-9-23(10-8-12)15(26)11-25-17(27)13-5-3-4-6-14(13)19-22-25/h3-6,12H,2,7-11H2,1H3,(H,21,28)
• InChIKey: WUVPEKJEDLRHIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4481312
• LogD (pH = 7.4): 1.4478232
• Log P: 1.4481351
• 摩尔折射率: 104.3271 cm^3
• 极化性: 37.302162 Å^3
• 极化表面积: 110.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.71
• 极化表面积: 118.77 Å^2
• 可自由旋转的化学键: 4