2-[benzyl(methyl)amino]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 583247
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)NCc2c([nH]nc2C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C24H28N4O/c1-17-22(18(2)27-26-17)15-25-23(29)24(13-20-11-7-8-12-21(20)14-24)28(3)16-19-9-5-4-6-10-19/h4-12H,13-16H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: VHKNYCOZVWDGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.834974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89859813
• LogD (pH = 7.4): 2.6752176
• Log P: 3.509885
• 摩尔折射率: 117.8326 cm^3
• 极化性: 44.753826 Å^3
• 极化表面积: 61.02 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: 3.33
• LOG S: -3.44
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6