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

• ChemBase编号: 833984
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: N1(C(=O)c2c(C1)nccc2)C(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)C(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H17N5O/c24-18-15-7-4-9-20-16(15)11-23(18)17(14-5-2-1-3-6-14)8-10-22-13-19-12-21-22/h1-7,9,12-13,17H,8,10-11H2
• InChIKey: GVKFZCVOCVUISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.955764
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2726988
• LogD (pH = 7.4): 1.2735157
• Log P: 1.2735262
• 摩尔折射率: 102.12 cm^3
• 极化性: 34.010773 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.65
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5