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

• ChemBase编号: 348996
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: C1(C(=O)N(Cc2c(nn(c2)C)C)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H33N5O/c1-5-27-10-12-28(13-11-27)23(14-19-8-6-7-9-20(19)15-23)22(29)25(3)16-21-17-26(4)24-18(21)2/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: LTZNJIZONVTWTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21504267
• LogD (pH = 7.4): 1.5323819
• Log P: 2.1371303
• 摩尔折射率: 128.9817 cm^3
• 极化性: 45.153088 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.03
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4