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

• ChemBase编号: 586358
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(n(nc1C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13-20-14(2)22(21-13)12-11-19-17(23)16-7-5-15(6-8-16)9-10-18(3,4)24/h5-8,24H,9-12H2,1-4H3,(H,19,23)
• InChIKey: YPYYFGNCBYRMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6993644
• LogD (pH = 7.4): 1.700277
• Log P: 1.7002887
• 摩尔折射率: 106.4936 cm^3
• 极化性: 35.643715 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: 0.95
• LOG S: -2.42
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7