1-ethyl-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 670591
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(N(C(=O)NC2=O)CC)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC2(CC1)C(=O)NC(=O)N2CC
• InChI: InChI=1S/C17H25N5O3/c1-4-6-12-11-13(20(3)19-12)14(23)21-9-7-17(8-10-21)15(24)18-16(25)22(17)5-2/h11H,4-10H2,1-3H3,(H,18,24,25)
• InChIKey: MHBYGEPJZQAGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(2-methyl-5-propylpyrazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09052728
• LogD (pH = 7.4): 0.09024121
• Log P: 0.090621464
• 摩尔折射率: 103.7243 cm^3
• 极化性: 34.804382 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.76
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4