1'-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 344169
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C24H25N3O2/c1-16-5-4-7-18(13-16)22-19(15-25-26-22)23(29)27-11-9-24(10-12-27)20-8-3-2-6-17(20)14-21(24)28/h2-8,13,15,21,28H,9-12,14H2,1H3,(H,25,26)
• InChIKey: ZJQUFQLVDDOYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 10.812874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5120113
• LogD (pH = 7.4): 3.5118732
• Log P: 3.5120401
• 摩尔折射率: 114.4378 cm^3
• 极化性: 44.26842 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.52
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2