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

• ChemBase编号: 689822
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C1N(Cc2c1cccn2)Cc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H19N5O/c22-16-13-7-4-8-17-14(13)9-20(16)10-15-19-18-11-21(15)12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2
• InChIKey: FLVMROOJXVFSNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.957693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6272344
• LogD (pH = 7.4): 0.6279206
• Log P: 0.6279295
• 摩尔折射率: 83.8268 cm^3
• 极化性: 31.001 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.89
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3