(2Z)-2-fluoro-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-phenylprop-2-en-1-one

• ChemBase编号: 742136
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: n12c(nnc1C)CCN(C(=O)/C(=C/c1ccccc1)/F)CC2
• Canonical SMILES: O=C(/C(=C/c1ccccc1)/F)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C16H17FN4O/c1-12-18-19-15-7-8-20(9-10-21(12)15)16(22)14(17)11-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b14-11-
• InChIKey: BKIZODXYPJYMQC-KAMYIIQDSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-phenylprop-2-en-1-one
• IUPAC传统名: (2Z)-2-fluoro-1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-phenylprop-2-en-1-one
• 别名: 7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-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): 0.8343768
• LogD (pH = 7.4): 0.8350433
• Log P: 0.83505183
• 摩尔折射率: 84.0568 cm^3
• 极化性: 30.539371 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2