N-[(5-methylpyrazin-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 788885
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1(C(C(=O)NCc2ncc(nc2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H17N5O/c1-3-12(18-6-4-5-17-18)13(19)16-9-11-8-14-10(2)7-15-11/h4-8,12H,3,9H2,1-2H3,(H,16,19)
• InChIKey: CUZIUENMNKETQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.848457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11104007
• LogD (pH = 7.4): -0.11092328
• Log P: -0.11092041
• 摩尔折射率: 81.1509 cm^3
• 极化性: 27.131142 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.21
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5