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

• ChemBase编号: 461219
• 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)Cc1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)Cc1nncn1CCc1ccccc1
• InChI: InChI=1S/C18H17N5O/c24-18-15-7-4-9-19-16(15)11-23(18)12-17-21-20-13-22(17)10-8-14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2
• InChIKey: FNXLMNKNMFJNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{[4-(2-phenylethyl)-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: 13.957694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84109217
• LogD (pH = 7.4): 0.8417843
• Log P: 0.8417933
• 摩尔折射率: 92.1802 cm^3
• 极化性: 33.864918 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: 0.31
• LOG S: -3.11
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5