3-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 345968
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H24N6O3/c24-14-10-18-17(26)23(14)11-15(25)21-8-5-12(6-9-21)16-20-19-13-4-2-1-3-7-22(13)16/h12H,1-11H2,(H,18,26)
• InChIKey: KUUXHLPYARFKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.8673725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3319285
• LogD (pH = 7.4): -1.3314463
• Log P: -1.3314253
• 摩尔折射率: 94.4856 cm^3
• 极化性: 35.29368 Å^3
• 极化表面积: 100.43 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: -0.72
• LOG S: -2.52
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3