6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 473171
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(C(=O)N)cncc1N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C15H20N6O/c1-2-10-7-18-20-14(10)11-3-5-21(6-4-11)13-9-17-8-12(19-13)15(16)22/h7-9,11H,2-6H2,1H3,(H2,16,22)(H,18,20)
• InChIKey: JSMXELGTHVGFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.19464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8519825
• LogD (pH = 7.4): 0.85230017
• Log P: 0.8523036
• 摩尔折射率: 85.2624 cm^3
• 极化性: 30.956259 Å^3
• 极化表面积: 100.79 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.15
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4