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

• ChemBase编号: 828715
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1CCc2n(c(nn2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C)C)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H28N6O2/c1-18(2)25-28-27-23-12-13-30(14-15-31(23)25)24(33)17-32-26(34)21-11-7-6-10-20(21)22(29-32)16-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3
• InChIKey: RHDSKPRGJQNLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{2-oxo-2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-benzyl-2-(2-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 4-benzyl-2-[2-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-oxoethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.59524
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3854666
• LogD (pH = 7.4): 2.3859057
• Log P: 2.3859115
• 摩尔折射率: 131.6949 cm^3
• 极化性: 48.92935 Å^3
• 极化表面积: 83.69 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: 0.3
• LOG S: -5.96
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4