8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 710473
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(N=C(NC2=O)CC(C)C)CC1
• Canonical SMILES: CC(CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)9-14-18-16(24)17(19-14)5-7-22(8-6-17)15(23)13-10-12(3)20-21(13)4/h10-11H,5-9H2,1-4H3,(H,18,19,24)
• InChIKey: RZKPEMWKIQJSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-isobutyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.214067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13574775
• LogD (pH = 7.4): 0.14326629
• Log P: 0.1433636
• 摩尔折射率: 102.008 cm^3
• 极化性: 34.27731 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.45
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3