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

• ChemBase编号: 844160
• 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)NCCn1nccc1
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCn1cccn1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-26(18-19-8-3-2-4-9-19)23(16-20-10-5-6-11-21(20)17-23)22(28)24-13-15-27-14-7-12-25-27/h2-12,14H,13,15-18H2,1H3,(H,24,28)
• InChIKey: WIDUTJPAAPGJNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.343457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7708965
• LogD (pH = 7.4): 2.544864
• Log P: 3.3798773
• 摩尔折射率: 122.7838 cm^3
• 极化性: 43.07468 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7