5-hydroxy-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrazine-2-carboxamide

• ChemBase编号: 750868
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: C(=O)(c1ncc(nc1)O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C12H15N5O2/c1-7(3-9-4-8(2)16-17-9)15-12(19)10-5-14-11(18)6-13-10/h4-7H,3H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)
• InChIKey: YESQPBUPSHTOFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.709701
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15582854
• LogD (pH = 7.4): -0.15658586
• Log P: -0.15447699
• 摩尔折射率: 69.6949 cm^3
• 极化性: 25.742397 Å^3
• 极化表面积: 103.79 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: 3
• Log P: -0.02
• LOG S: -2.4
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4