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

• ChemBase编号: 401235
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cnn(c1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C17H19N5O2/c23-15-17(6-8-18-9-7-17)20-16(24)21(15)11-13-10-19-22(12-13)14-4-2-1-3-5-14/h1-5,10,12,18H,6-9,11H2,(H,20,24)
• InChIKey: INDMCGPHAXEHJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.397317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7637074
• LogD (pH = 7.4): -2.0662613
• Log P: 0.2343134
• 摩尔折射率: 89.1133 cm^3
• 极化性: 34.62475 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: 1.09
• LOG S: -2.5
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3