2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

• ChemBase编号: 675897
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1[nH]c(cc1CNC(=O)CC1c2c(CC1)cccc2)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3O2/c1-22-11-15-9-14(19-20-15)10-18-17(21)8-13-7-6-12-4-2-3-5-16(12)13/h2-5,9,13H,6-8,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: KGAVEEQOOGSLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.778933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7148792
• LogD (pH = 7.4): 1.7148994
• Log P: 1.7149177
• 摩尔折射率: 85.6955 cm^3
• 极化性: 32.54901 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: 1.43
• LOG S: -2.6
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6