3-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 841966
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1cccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18N6O3/c23-13-9-17-16(25)22(13)10-14(24)20-7-4-11(5-8-20)15-19-18-12-3-1-2-6-21(12)15/h1-3,6,11H,4-5,7-10H2,(H,17,25)
• InChIKey: MMUAWKGZJMXJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 3-[2-oxo-2-(4-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-piperidinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.879636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8897235
• LogD (pH = 7.4): -1.8895494
• Log P: -1.8895327
• 摩尔折射率: 89.9745 cm^3
• 极化性: 33.107033 Å^3
• 极化表面积: 99.91 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.64
• 极化表面积: 99.91 Å^2
• 可自由旋转的化学键: 3