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

• ChemBase编号: 526479
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H27N3O/c1-15(2)18-14-19(23(3)22-18)20(25)24-12-10-21(11-13-24)9-8-16-6-4-5-7-17(16)21/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: UGLIOFVPCQOPPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6148496
• LogD (pH = 7.4): 3.6149225
• Log P: 3.6149235
• 摩尔折射率: 112.0033 cm^3
• 极化性: 38.129635 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2