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

• ChemBase编号: 722210
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1(nccc1)c1cc(CN(C(=O)CC2c3c(CC2)cccc3)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-24(16-17-6-4-8-20(14-17)25-13-5-12-23-25)22(26)15-19-11-10-18-7-2-3-9-21(18)19/h2-9,12-14,19H,10-11,15-16H2,1H3
• InChIKey: MHEWIMDAXKMSCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8429213
• LogD (pH = 7.4): 3.8429778
• Log P: 3.8429785
• 摩尔折射率: 104.3441 cm^3
• 极化性: 40.318768 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.81
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5