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

• ChemBase编号: 463758
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18N6O3/c24-14-10-18-17(26)23(14)11-15(25)21-7-6-13-19-20-16(22(13)9-8-21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,26)
• InChIKey: HUNSAQAPTQBTQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.976801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0756445
• LogD (pH = 7.4): -1.0755128
• Log P: -1.0754995
• 摩尔折射率: 103.4823 cm^3
• 极化性: 35.33673 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: -0.23
• LOG S: -2.9
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3