2-[2-(1-methylpiperidin-2-yl)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 377787
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(=O)c2n(cnn1CCC1N(C)CCCC1)ccc2
• Canonical SMILES: CN1CCCCC1CCn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C14H20N4O/c1-16-8-3-2-5-12(16)7-10-18-14(19)13-6-4-9-17(13)11-15-18/h4,6,9,11-12H,2-3,5,7-8,10H2,1H3
• InChIKey: WZAPDBIBAFYJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-[2-(1-methylpiperidin-2-yl)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[2-(1-methylpiperidin-2-yl)ethyl]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): -2.3023906
• LogD (pH = 7.4): -0.72792673
• Log P: 0.91832906
• 摩尔折射率: 74.8986 cm^3
• 极化性: 28.239094 Å^3
• 极化表面积: 40.84 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: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.95
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 3