N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 649813
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C24H35N5O/c1-4-27-12-14-28(15-13-27)24(17-21-8-5-6-9-22(21)18-24)23(30)25-10-7-11-29-20(3)16-19(2)26-29/h5-6,8-9,16H,4,7,10-15,17-18H2,1-3H3,(H,25,30)
• InChIKey: WKRBGDVNMRAURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.553547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.094235905
• LogD (pH = 7.4): 1.6536523
• Log P: 2.250223
• 摩尔折射率: 133.5765 cm^3
• 极化性: 47.001762 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.94
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6