5-hydroxy-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 729557
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ncc(nc1)O)C(C)C
• Canonical SMILES: Oc1ncc(nc1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H21N5O2/c1-9(2)20(8-12-10(3)18-19(5)11(12)4)15(22)13-6-17-14(21)7-16-13/h6-7,9H,8H2,1-5H3,(H,17,21)
• InChIKey: ZPKLMUJRYFGPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.689748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7671849
• LogD (pH = 7.4): 0.76706725
• Log P: 0.7692836
• 摩尔折射率: 94.963 cm^3
• 极化性: 31.07891 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.07
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4