6-cyclopentyl-3-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 321763
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c1n(ncn1)CCO)c2)OC)C1CCCC1
• Canonical SMILES: OCCn1ncnc1c1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H21N5O3/c1-25-16-13(15-18-10-19-22(15)6-7-23)8-12-14(20-16)9-21(17(12)24)11-4-2-3-5-11/h8,10-11,23H,2-7,9H2,1H3
• InChIKey: OKAUZZVXXSWWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.916013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7537385
• LogD (pH = 7.4): 0.75376135
• Log P: 0.75376177
• 摩尔折射率: 113.4666 cm^3
• 极化性: 34.852325 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5