1'-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 678453
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)C(O)Cc1c2cccc1)Cl)C
• InChI: InChI=1S/C20H26ClN3O/c1-3-17-15(19(21)23(2)22-17)13-24-10-8-20(9-11-24)16-7-5-4-6-14(16)12-18(20)25/h4-7,18,25H,3,8-13H2,1-2H3
• InChIKey: QGOWFGUYSBRGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4753495
• LogD (pH = 7.4): 2.2316554
• Log P: 2.8835847
• 摩尔折射率: 113.5436 cm^3
• 极化性: 39.254818 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.23
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3