2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

• ChemBase编号: 458215
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n12c(nnc1CCN(C(=O)C(n1c(ncc1)C(C)C)C)CC2)C(C)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)16-19-7-9-23(16)14(5)18(25)22-8-6-15-20-21-17(13(3)4)24(15)11-10-22/h7,9,12-14H,6,8,10-11H2,1-5H3
• InChIKey: AZUJFEKVGOKTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• IUPAC传统名: 1-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 3-isopropyl-7-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55553323
• LogD (pH = 7.4): 1.3740485
• Log P: 1.5066644
• 摩尔折射率: 98.1255 cm^3
• 极化性: 36.945576 Å^3
• 极化表面积: 68.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.43
• 极化表面积: 68.84 Å^2