2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 588699
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-27-19-10-8-16(9-11-19)22-18(14-24-25-22)13-23-21(26)12-17-7-6-15-4-2-3-5-20(15)17/h2-5,8-11,14,17H,6-7,12-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: JJHRFHBUCPGSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.482034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7129416
• LogD (pH = 7.4): 3.7130706
• Log P: 3.7130723
• 摩尔折射率: 106.0005 cm^3
• 极化性: 41.66106 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.62
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6