3-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 487895
• 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)Cc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C12H17N5O2/c1-8-6-9(16-15-8)7-17-10(18)12(14-11(17)19)2-4-13-5-3-12/h6,13H,2-5,7H2,1H3,(H,14,19)(H,15,16)
• InChIKey: LVEHNQPCNYJECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(5-methyl-2H-pyrazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.306394
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.4951043
• LogD (pH = 7.4): -3.796434
• Log P: -1.5418152
• 摩尔折射率: 68.908 cm^3
• 极化性: 26.180717 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.22
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2