3-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 853736
• 分子式: C19H19N7O3
• 平均质量: 393.39926
• 单一同位素质量: 393.1549375
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2n(nc(c3nc4c([nH]3)cccc4)c2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)CN1C(=O)NCC1=O
• InChI: InChI=1S/C19H19N7O3/c27-16-9-20-19(29)25(16)11-17(28)24-6-3-7-26-12(10-24)8-15(23-26)18-21-13-4-1-2-5-14(13)22-18/h1-2,4-5,8H,3,6-7,9-11H2,(H,20,29)(H,21,22)
• InChIKey: FWWITBKAPURHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.210067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46402317
• LogD (pH = 7.4): -0.45126736
• Log P: -0.45050374
• 摩尔折射率: 123.573 cm^3
• 极化性: 40.49411 Å^3
• 极化表面积: 116.22 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: 2
• Log P: -1.69
• LOG S: -1.93
• 极化表面积: 116.22 Å^2
• 可自由旋转的化学键: 3