3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 774608
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN([C@@H]2[C@@H](O)COC2)CC)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C17H23N5O3/c1-3-22(14-10-25-11-15(14)23)8-12-5-4-6-13(7-12)17(24)18-16-9-21(2)20-19-16/h4-7,9,14-15,23H,3,8,10-11H2,1-2H3,(H,18,24)/t14-,15-/m0/s1
• InChIKey: XJADZRAIOLLVNF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(1-methyl-1,2,3-triazol-4-yl)benzamide
• 别名: 3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.5391865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9884086
• LogD (pH = 7.4): 0.7235143
• Log P: 1.2157087
• 摩尔折射率: 107.1639 cm^3
• 极化性: 35.666622 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.61
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6