2-{[3-(difluoromethoxy)phenyl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 681626
• 分子式: C14H11F2N3O2
• 平均质量: 291.2528464
• 单一同位素质量: 291.08193305
• SMILES: c1(=O)n(ncn2c1ccc2)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)Cn1ncn2c(c1=O)ccc2)F
• InChI: InChI=1S/C14H11F2N3O2/c15-14(16)21-11-4-1-3-10(7-11)8-19-13(20)12-5-2-6-18(12)9-17-19/h1-7,9,14H,8H2
• InChIKey: QCGNJXPKVSCGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(difluoromethoxy)phenyl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{[3-(difluoromethoxy)phenyl]methyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[3-(difluoromethoxy)benzyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4229941
• LogD (pH = 7.4): 2.4231498
• Log P: 2.4231517
• 摩尔折射率: 71.2866 cm^3
• 极化性: 26.220491 Å^3
• 极化表面积: 46.83 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: 1.5
• LOG S: -2.6
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4