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

• ChemBase编号: 458341
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H23N3O2/c1-13(14-8-4-3-5-9-14)20-19(23)17-12-16(21-22-17)15-10-6-7-11-18(15)24-2/h6-8,10-13H,3-5,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: ZSFRXPUUGFINDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.176685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3502855
• LogD (pH = 7.4): 3.343359
• Log P: 3.3503842
• 摩尔折射率: 95.7622 cm^3
• 极化性: 37.21764 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.98
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5