ethyl 4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 819138
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c(c[nH]n1)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)C(=O)OCC
• Canonical SMILES: COCCN(Cc1c[nH]nc1C(=O)OCC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N4O3/c1-3-32-25(30)24-22(15-26-27-24)18-28(11-12-31-2)16-19-7-6-10-29(17-19)23-13-20-8-4-5-9-21(20)14-23/h4-5,8-9,15,19,23H,3,6-7,10-14,16-18H2,1-2H3,(H,26,27)
• InChIKey: QNQATVBXBUPPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.673532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8501792
• LogD (pH = 7.4): 0.7690571
• Log P: 2.7271917
• 摩尔折射率: 128.2512 cm^3
• 极化性: 49.07535 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.06
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8