N-[(5-methylpyrazin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 601812
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1[nH]cc(c1)CCCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H17N5O/c1-10-5-15-12(8-14-10)9-16-13(19)4-2-3-11-6-17-18-7-11/h5-8H,2-4,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: HHDYXZYEFVZUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.195451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27713966
• LogD (pH = 7.4): -0.27698287
• Log P: -0.2769808
• 摩尔折射率: 71.342 cm^3
• 极化性: 27.130508 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -1.92
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6