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

• ChemBase编号: 457407
• 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)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C12H17N5O2/c1-16-7-9(6-14-16)8-17-10(18)12(15-11(17)19)2-4-13-5-3-12/h6-7,13H,2-5,8H2,1H3,(H,15,19)
• InChIKey: IXYNSCPGCYPJGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.30254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4217043
• LogD (pH = 7.4): -3.724111
• Log P: -1.4714656
• 摩尔折射率: 79.655 cm^3
• 极化性: 26.179565 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.86
• LOG S: -1.7
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2