2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 623657
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C17H20N6O3/c24-16(12-23-17(25)15-4-1-6-21(15)13-19-23)20-7-3-9-26-14(10-20)11-22-8-2-5-18-22/h1-2,4-6,8,13-14H,3,7,9-12H2
• InChIKey: WXRKTDFNVJEGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.585071
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82148135
• LogD (pH = 7.4): -0.8212117
• Log P: -0.82120824
• 摩尔折射率: 104.5046 cm^3
• 极化性: 35.107265 Å^3
• 极化表面积: 84.96 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: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.69
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 4