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

• ChemBase编号: 607676
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C1(C(=O)NCc2c(n(nc2)C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1cnn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-19-23(18-27-29(19)3)17-26-24(30)25(15-21-11-7-8-12-22(21)16-25)28(2)14-13-20-9-5-4-6-10-20/h4-12,18H,13-17H2,1-3H3,(H,26,30)
• InChIKey: OUPOEURPUOTBIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9953486
• LogD (pH = 7.4): 2.7601383
• Log P: 3.790852
• 摩尔折射率: 133.2121 cm^3
• 极化性: 46.52229 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: 3.39
• LOG S: -4.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7