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

• ChemBase编号: 332928
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1c[nH]nc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1cn[nH]c1)CCNCC2
• InChI: InChI=1S/C12H17N5O2/c18-10-12(2-4-13-5-3-12)16-11(19)17(10)6-1-9-7-14-15-8-9/h7-8,13H,1-6H2,(H,14,15)(H,16,19)
• InChIKey: QAZMJVHFFAIPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.347265
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.2567835
• LogD (pH = 7.4): -3.5591607
• Log P: -1.2869365
• 摩尔折射率: 69.194 cm^3
• 极化性: 26.25832 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.35
• LOG S: -2.13
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3