N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 352964
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1ncc(nc1)O
• Canonical SMILES: CCC(n1nccc1NC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C12H15N5O2/c1-3-8(2)17-10(4-5-15-17)16-12(19)9-6-14-11(18)7-13-9/h4-8H,3H2,1-2H3,(H,14,18)(H,16,19)
• InChIKey: AGVHHGNTNVNSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[2-(sec-butyl)pyrazol-3-yl]pyrazine-2-carboxamide
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.81382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1194965
• LogD (pH = 7.4): 1.117939
• Log P: 1.1195848
• 摩尔折射率: 81.0482 cm^3
• 极化性: 25.918856 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 1.63
• LOG S: -2.5
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4