N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 601372
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H19N5O3/c1-11(2)14-7-12(18-24-14)8-19(3)15(22)9-21-16(23)13-5-4-6-20(13)10-17-21/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: WBYASRSYTAGZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.582557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30538625
• LogD (pH = 7.4): 0.30552956
• Log P: 0.30553138
• 摩尔折射率: 87.5798 cm^3
• 极化性: 32.39263 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 5
• 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: -2.81
• 极化表面积: 85.64 Å^2
• 可自由旋转的化学键: 5