4-(1-{[4-(hydroxymethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 659553
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c2nnn(c2)Cc2ccc(cc2)CO)c2c3n(c(=O)c1)CCCc3ccc2
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H20N4O2/c27-14-16-8-6-15(7-9-16)12-25-13-20(23-24-25)19-11-21(28)26-10-2-4-17-3-1-5-18(19)22(17)26/h1,3,5-9,11,13,27H,2,4,10,12,14H2
• InChIKey: WKZOCOFTRKAWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(hydroxymethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-(1-{[4-(hydroxymethyl)phenyl]methyl}-1,2,3-triazol-4-yl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-{1-[4-(hydroxymethyl)benzyl]-1H-1,2,3-triazol-4-yl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 15.0216465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.768821
• LogD (pH = 7.4): 2.768822
• Log P: 2.768822
• 摩尔折射率: 128.1753 cm^3
• 极化性: 40.27005 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.9
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4