2-[benzyl(methyl)amino]-N-[2-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 742676
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCc1c[nH]nc1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-27(17-18-7-3-2-4-8-18)23(13-20-9-5-6-10-21(20)14-23)22(28)24-12-11-19-15-25-26-16-19/h2-10,15-16H,11-14,17H2,1H3,(H,24,28)(H,25,26)
• InChIKey: RJLCRAPQBSGTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[2-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[2-(1H-pyrazol-4-yl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.261727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8585963
• LogD (pH = 7.4): 2.632573
• Log P: 3.4676147
• 摩尔折射率: 112.8464 cm^3
• 极化性: 43.07329 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7