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

• ChemBase编号: 706192
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: C1(C(=O)N(CCc2c([nH]nc2C)C)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C24H35N5O/c1-5-28-12-14-29(15-13-28)24(16-20-8-6-7-9-21(20)17-24)23(30)27(4)11-10-22-18(2)25-26-19(22)3/h6-9H,5,10-17H2,1-4H3,(H,25,26)
• InChIKey: CXSSHDPELZTJMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10357954
• LogD (pH = 7.4): 1.8612157
• Log P: 2.5016768
• 摩尔折射率: 123.6704 cm^3
• 极化性: 47.000393 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.25
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5