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

• ChemBase编号: 587686
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)C=C(C)C)CC2
• Canonical SMILES: CC(=CC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C19H24N4O/c1-15(2)14-19(24)22-11-10-18-21-20-17(23(18)13-12-22)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3
• InChIKey: HRYNXTHNOUZYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]but-2-en-1-one
• IUPAC传统名: 3-methyl-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]but-2-en-1-one
• 别名: 7-(3-methylbut-2-enoyl)-3-(2-phenylethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2126758
• LogD (pH = 7.4): 2.2132013
• Log P: 2.213208
• 摩尔折射率: 97.3638 cm^3
• 极化性: 36.19526 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4