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

• ChemBase编号: 629498
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1ncnn1C
• InChI: InChI=1S/C17H24N4O2/c1-17(2,23)9-7-13-5-4-6-14(11-13)16(22)18-10-8-15-19-12-20-21(15)3/h4-6,11-12,23H,7-10H2,1-3H3,(H,18,22)
• InChIKey: MSXSYECMLBSXLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4864839
• LogD (pH = 7.4): 1.4865854
• Log P: 1.4865867
• 摩尔折射率: 101.9785 cm^3
• 极化性: 33.882236 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: 0.7
• LOG S: -2.1
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7