7-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase编号: 514163
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n12c(nnc1CCN(C(=O)C1NC(=O)NC(=O)CC1)CC2)c1ccccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C18H20N6O3/c25-15-7-6-13(19-18(27)20-15)17(26)23-9-8-14-21-22-16(24(14)11-10-23)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,19,20,25,27)
• InChIKey: BTBKSLUTOCRDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.485339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56169057
• LogD (pH = 7.4): -0.5615825
• Log P: -0.56154543
• 摩尔折射率: 107.7853 cm^3
• 极化性: 37.168495 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.48
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 2