2-(cyclohex-1-en-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase编号: 413495
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CC1=CCCCC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CC1=CCCCC1
• InChI: InChI=1S/C15H23N3O/c1-11(8-14-9-12(2)17-18-14)16-15(19)10-13-6-4-3-5-7-13/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: WFNAURROCKBUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-cyclohex-1-en-1-yl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.834111
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6451498
• LogD (pH = 7.4): 1.6464584
• Log P: 1.6464751
• 摩尔折射率: 78.0431 cm^3
• 极化性: 29.389746 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.24
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5