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

• ChemBase编号: 843975
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: n1(nc(c(c1C)CC(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2Cc1ccccc1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C26H28N6O/c1-19-23(20(2)32(29-19)22-11-7-4-8-12-22)18-26(33)30-14-13-24-27-28-25(31(24)16-15-30)17-21-9-5-3-6-10-21/h3-12H,13-18H2,1-2H3
• InChIKey: HBTQFIOPZHAJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
• 别名: 3-benzyl-7-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-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): 2.6322222
• LogD (pH = 7.4): 2.6334245
• Log P: 2.63344
• 摩尔折射率: 130.9844 cm^3
• 极化性: 49.342907 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -6.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5