2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-azaspiro[4.4]nonane

• ChemBase编号: 755617
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC2(CC1)CCCC2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC2(C1)CCCC2)C)C
• InChI: InChI=1S/C17H27N3O/c1-13(2)10-14-11-15(19(3)18-14)16(21)20-9-8-17(12-20)6-4-5-7-17/h11,13H,4-10,12H2,1-3H3
• InChIKey: KJDYILGRLHCWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-azaspiro[4.4]nonane
• IUPAC传统名: 2-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2-azaspiro[4.4]nonane
• 别名: 2-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-azaspiro[4.4]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.756691
• LogD (pH = 7.4): 2.7567747
• Log P: 2.7567759
• 摩尔折射率: 95.8892 cm^3
• 极化性: 32.296967 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3