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

• ChemBase编号: 684577
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)Cn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C18H21N7O/c26-18(12-24-14-19-13-20-24)23-9-8-17-22-21-16(25(17)11-10-23)7-6-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2
• InChIKey: GOPIMCWZBWAMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 3-(2-phenylethyl)-7-(1H-1,2,4-triazol-1-ylacetyl)-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): 0.242098
• LogD (pH = 7.4): 0.24282475
• Log P: 0.24283402
• 摩尔折射率: 110.337 cm^3
• 极化性: 36.45802 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.23
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5