N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 728199
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(n(ncc1)C)C(NC(=O)c1nccnc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cnccn1
• InChI: InChI=1S/C12H15N5O2/c1-17-11(3-4-15-17)10(8-19-2)16-12(18)9-7-13-5-6-14-9/h3-7,10H,8H2,1-2H3,(H,16,18)
• InChIKey: PZJSDXNXHCYFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.573814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9169074
• LogD (pH = 7.4): -0.916808
• Log P: -0.9168065
• 摩尔折射率: 79.4545 cm^3
• 极化性: 25.818354 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.05
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5