(4-methyl-5-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 362388
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nnn(c2)c2ccccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H23N7O/c1-23-17(13-26)20-21-18(23)14-7-9-24(10-8-14)11-15-12-25(22-19-15)16-5-3-2-4-6-16/h2-6,12,14,26H,7-11,13H2,1H3
• InChIKey: CPCROOOLOXHTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-5-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-methyl-5-{1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methanol
• 别名: (4-methyl-5-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-piperidinyl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9253284
• LogD (pH = 7.4): 0.4102747
• Log P: 0.5443951
• 摩尔折射率: 101.2447 cm^3
• 极化性: 38.044167 Å^3
• 极化表面积: 84.89 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.16
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5