N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N,4-dimethylpentanamide

• ChemBase编号: 847537
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(CC(C)C)O)C
• Canonical SMILES: CC(CC(C(=O)N(CCc1c(C)n[nH]c1C)C)O)C
• InChI: InChI=1S/C14H25N3O2/c1-9(2)8-13(18)14(19)17(5)7-6-12-10(3)15-16-11(12)4/h9,13,18H,6-8H2,1-5H3,(H,15,16)
• InChIKey: XKADKMPIVMANKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.07094
• 摩尔折射率: 76.9252 cm^3
• 极化性: 29.068645 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.161175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0675471
• LogD (pH = 7.4): 1.0708964

Provided by Chembridge

• Log P: 1.43
• LOG S: -2.37
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2