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

• ChemBase编号: 338681
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1n(c(c(c1C)CCNC(=O)c1c(OCC(=C)C)cccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-6-23-16(5)17(15(4)22-23)11-12-21-20(24)18-9-7-8-10-19(18)25-13-14(2)3/h7-10H,2,6,11-13H2,1,3-5H3,(H,21,24)
• InChIKey: STWKOYHRAKXNDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.131285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9909
• LogD (pH = 7.4): 2.9932063
• Log P: 2.9932358
• 摩尔折射率: 112.7018 cm^3
• 极化性: 38.17111 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.35
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8