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

• ChemBase编号: 405594
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(C(=O)c2c(C1)nccc2)C12CC3(n4ncnc4)CC(C2)CC(C1)C3
• Canonical SMILES: O=C1c2cccnc2CN1C12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C19H21N5O/c25-17-15-2-1-3-21-16(15)9-23(17)18-5-13-4-14(6-18)8-19(7-13,10-18)24-12-20-11-22-24/h1-3,11-14H,4-10H2
• InChIKey: JLPMQSADEDSZOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9605255
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82203764
• LogD (pH = 7.4): 0.82282335
• Log P: 0.8228335
• 摩尔折射率: 103.9348 cm^3
• 极化性: 35.139492 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.67
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2