3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 517021
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cn(nc1)c1c(F)cccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cnn(c1)c1ccccc1F)CCNCC2
• InChI: InChI=1S/C17H18FN5O2/c18-13-3-1-2-4-14(13)23-11-12(9-20-23)10-22-15(24)17(21-16(22)25)5-7-19-8-6-17/h1-4,9,11,19H,5-8,10H2,(H,21,25)
• InChIKey: NMHKTBJBPUNYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.864577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6209323
• LogD (pH = 7.4): -1.9227858
• Log P: 0.15674819
• 摩尔折射率: 89.3297 cm^3
• 极化性: 34.332806 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3