2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 623689
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=c1n(ncn2c1ccc2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H15N5O2/c20-14-11-6-3-7-18(11)9-15-19(14)8-12-16-13(21-17-12)10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2
• InChIKey: MCRSZCWLOSHJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.10146
• LogD (pH = 7.4): 2.1016057
• Log P: 2.1016076
• 摩尔折射率: 75.9832 cm^3
• 极化性: 27.736794 Å^3
• 极化表面积: 76.52 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: 0.82
• LOG S: -1.98
• 极化表面积: 78.22 Å^2
• 可自由旋转的化学键: 3