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

• ChemBase编号: 645917
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1(nccc1)Cc1c(CNC(=O)CC2c3c(CC2)cccc3)cccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H23N3O/c26-22(14-18-11-10-17-6-3-4-9-21(17)18)23-15-19-7-1-2-8-20(19)16-25-13-5-12-24-25/h1-9,12-13,18H,10-11,14-16H2,(H,23,26)
• InChIKey: OOALDVPCYMFGCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.566654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.685694
• LogD (pH = 7.4): 3.6858156
• Log P: 3.685817
• 摩尔折射率: 114.6017 cm^3
• 极化性: 39.543835 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6