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

• ChemBase编号: 463423
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: N1(C(=O)c2c(C1)nccc2)c1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H15N5O/c1-11-19-16(21-20-11)9-12-4-6-13(7-5-12)22-10-15-14(17(22)23)3-2-8-18-15/h2-8H,9-10H2,1H3,(H,19,20,21)
• InChIKey: RZPVTUSKXSXJDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.240411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5424396
• LogD (pH = 7.4): 0.5456733
• Log P: 0.54577106
• 摩尔折射率: 87.3572 cm^3
• 极化性: 32.20385 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.98
• LOG S: -2.26
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3