4-{3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 858067
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n12c(nnc1CCN(C(=O)c1cc(n3cnnc3)ccc1)CC2)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H21N7O/c1-13(2)17-22-21-16-6-7-23(8-9-25(16)17)18(26)14-4-3-5-15(10-14)24-11-19-20-12-24/h3-5,10-13H,6-9H2,1-2H3
• InChIKey: GIPIGHSIEHVCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44783902
• LogD (pH = 7.4): 0.44841236
• Log P: 0.44841966
• 摩尔折射率: 111.4742 cm^3
• 极化性: 36.98937 Å^3
• 极化表面积: 81.73 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: 0
• Log P: -0.37
• LOG S: -2.76
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3