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

• ChemBase编号: 590529
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC2(N=C(NC2=O)CCCC)CC1
• Canonical SMILES: CCCCC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C18H27N5O2/c1-4-6-7-15-19-17(25)18(20-15)8-10-22(11-9-18)16(24)14-12-13(3)21-23(14)5-2/h12H,4-11H2,1-3H3,(H,19,20,25)
• InChIKey: KAOKWHQEOMODSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-butyl-8-(2-ethyl-5-methylpyrazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-butyl-8-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.216442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6490906
• LogD (pH = 7.4): 0.65761083
• Log P: 0.6577211
• 摩尔折射率: 106.809 cm^3
• 极化性: 36.11091 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.11
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5