N-[1-(cyclohex-1-en-1-yl)ethyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 825062
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C20H25N3O3/c1-14(15-8-4-3-5-9-15)21-20(24)17-12-16(22-23-17)13-26-19-11-7-6-10-18(19)25-2/h6-8,10-12,14H,3-5,9,13H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: HWHKJOQLJYZDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2698543
• LogD (pH = 7.4): 3.2616944
• Log P: 3.2699606
• 摩尔折射率: 101.7018 cm^3
• 极化性: 38.372498 Å^3
• 极化表面积: 76.24 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: 2.64
• LOG S: -4.05
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7