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

• ChemBase编号: 313754
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H21N7O2/c1-23-15(20-21-16(23)10-25)8-11-4-6-24(7-5-11)17(26)12-2-3-13-14(9-12)19-22-18-13/h2-3,9,11,25H,4-8,10H2,1H3,(H,18,19,22)
• InChIKey: VPODWDXQWJNKSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.207238
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36992022
• LogD (pH = 7.4): -0.43004692
• Log P: -0.36878595
• 摩尔折射率: 97.9525 cm^3
• 极化性: 36.62659 Å^3
• 极化表面积: 112.82 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: 6
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.85
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 4