1'-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 549000
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: Cn1nc(cc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-26-21(16-20(25-26)17-7-3-2-4-8-17)23(29)27-13-11-24(12-14-27)19-10-6-5-9-18(19)15-22(24)28/h2-10,16,22,28H,11-15H2,1H3
• InChIKey: OEFYHLUIDBOVGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.484296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0422819
• LogD (pH = 7.4): 3.0422957
• Log P: 3.042296
• 摩尔折射率: 124.4901 cm^3
• 极化性: 44.265503 Å^3
• 极化表面积: 58.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.72
• 极化表面积: 58.36 Å^2