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

• ChemBase编号: 425275
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)c1cn(nc1)CC)CC2)c1nc(sc1)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC2(CC1)N=C(NC2=O)c1csc(n1)C
• InChI: InChI=1S/C17H20N6O2S/c1-3-23-9-12(8-18-23)15(24)22-6-4-17(5-7-22)16(25)20-14(21-17)13-10-26-11(2)19-13/h8-10H,3-7H2,1-2H3,(H,20,21,25)
• InChIKey: WCLZWRCYIROVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.667194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.038436998
• LogD (pH = 7.4): 0.038555305
• Log P: 0.03855892
• 摩尔折射率: 108.4587 cm^3
• 极化性: 36.187843 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -1.89
• LOG S: -1.61
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 3