3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]benzamide

• ChemBase编号: 634858
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)16(17-20-12-21-23(17)5)22-18(24)15-8-6-7-14(11-15)9-10-19(3,4)25/h6-8,11-13,16,25H,9-10H2,1-5H3,(H,22,24)
• InChIKey: NCCGGLMXURYDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.831948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7057927
• LogD (pH = 7.4): 2.7058327
• Log P: 2.7058334
• 摩尔折射率: 110.7686 cm^3
• 极化性: 37.558064 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7