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

• ChemBase编号: 533812
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)CC(C)C
• InChI: InChI=1S/C23H31N3O2/c1-4-26-20(15-18(24-26)13-16(2)3)22(28)25-11-9-23(10-12-25)19-8-6-5-7-17(19)14-21(23)27/h5-8,15-16,21,27H,4,9-14H2,1-3H3
• InChIKey: QPDAMQHBXMNMCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9294426
• LogD (pH = 7.4): 2.9295208
• Log P: 2.9295218
• 摩尔折射率: 122.8425 cm^3
• 极化性: 42.429108 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.1
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4