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

• ChemBase编号: 722719
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)NCc2cn(nc2)CC)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-3-28-18-20(16-26-28)15-25-23(29)24(13-21-11-7-8-12-22(21)14-24)27(2)17-19-9-5-4-6-10-19/h4-12,16,18H,3,13-15,17H2,1-2H3,(H,25,29)
• InChIKey: GUSSSWAVCFPRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0509026
• LogD (pH = 7.4): 2.8248048
• Log P: 3.6594374
• 摩尔折射率: 128.056 cm^3
• 极化性: 44.833668 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: 3.43
• LOG S: -3.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6