3-acetyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 524466
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(Cc1ccc(cc1)OC)CCC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1[nH]nc(c1)C(=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-16(26)20-14-21(24-23-20)22(27)25(13-12-17-6-4-3-5-7-17)15-18-8-10-19(28-2)11-9-18/h6,8-11,14H,3-5,7,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: MOWYXAVDIGBXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(2-cyclohex-1-en-1-ylethyl)-N-(4-methoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8327074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0790768
• LogD (pH = 7.4): 2.9484694
• Log P: 3.0810418
• 摩尔折射率: 110.8743 cm^3
• 极化性: 41.43752 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.11
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8