2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 335033
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C17H19N5O3/c1-11-16(12(2)25-19-11)13-5-4-8-21(13)15(23)9-22-17(24)14-6-3-7-20(14)10-18-22/h3,6-7,10,13H,4-5,8-9H2,1-2H3
• InChIKey: CQWLKBRFBSZXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.53186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06668561
• LogD (pH = 7.4): -0.06650334
• Log P: -0.06650101
• 摩尔折射率: 90.9091 cm^3
• 极化性: 33.432976 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.1
• 极化表面积: 85.64 Å^2
• 可自由旋转的化学键: 3