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

• ChemBase编号: 668994
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(nnc1CCN(C(=O)C(n1c(ncc1)C(C)C)C)CC2)c1ccccc1
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-15(2)19-22-10-12-26(19)16(3)21(28)25-11-9-18-23-24-20(27(18)14-13-25)17-7-5-4-6-8-17/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3
• InChIKey: IBJFFLWJFVGKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• 别名: 7-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-3-phenyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2140167
• LogD (pH = 7.4): 2.0322356
• Log P: 2.1648479
• 摩尔折射率: 119.585 cm^3
• 极化性: 41.75355 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.79
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4