N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 560893
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(N(C(=O)c2cc(OCC(=C)C)ccc2)C)C)c([nH]nc1C)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)11-24-17-9-7-8-16(10-17)19(23)22(6)15(5)18-13(3)20-21-14(18)4/h7-10,15H,1,11H2,2-6H3,(H,20,21)
• InChIKey: HVLMUERQOLDEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.861632
• LogD (pH = 7.4): 2.8643074
• Log P: 2.8643417
• 摩尔折射率: 97.2977 cm^3
• 极化性: 36.4058 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.18
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6