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

• ChemBase编号: 669934
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCc1c[nH]nc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCc1c[nH]nc1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-28(14-12-19-7-3-2-4-8-19)24(15-21-9-5-6-10-22(21)16-24)23(29)25-13-11-20-17-26-27-18-20/h2-10,17-18H,11-16H2,1H3,(H,25,29)(H,26,27)
• InChIKey: ZNZUZLCRENALFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.266931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9604856
• LogD (pH = 7.4): 2.7251298
• Log P: 3.756276
• 摩尔折射率: 117.6014 cm^3
• 极化性: 44.84228 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8