N-[(6-hydroxypyrimidin-4-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 587569
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1ncnc(c1)O)C
• InChI: InChI=1S/C13H17N5O2/c1-3-4-9-5-11(18(2)17-9)13(20)14-7-10-6-12(19)16-8-15-10/h5-6,8H,3-4,7H2,1-2H3,(H,14,20)(H,15,16,19)
• InChIKey: WABPGZCJYJHCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(6-hydroxy-4-pyrimidinyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.681919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84513116
• LogD (pH = 7.4): 0.8452013
• Log P: 0.8452249
• 摩尔折射率: 85.6825 cm^3
• 极化性: 27.491835 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.56
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5