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

• ChemBase编号: 747638
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n12c(nnc1C)CCN(C(=O)CCc1nc(no1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-13-20-21-15-9-10-23(11-12-24(13)15)17(25)8-7-16-19-18(22-26-16)14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
• InChIKey: CRMYDOHHXGERFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 3-methyl-7-[3-(3-phenyl-1,2,4-oxadiazol-5-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9462669
• LogD (pH = 7.4): 0.946933
• Log P: 0.9469415
• 摩尔折射率: 108.2132 cm^3
• 极化性: 36.40226 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.89
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4