3-phenoxy-N-{1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 758480
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nccnc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cnccn1)CCOc1ccccc1
• InChI: InChI=1S/C22H24N6O3/c29-21(9-15-31-18-4-2-1-3-5-18)26-20-6-10-25-28(20)17-7-13-27(14-8-17)22(30)19-16-23-11-12-24-19/h1-6,10-12,16-17H,7-9,13-15H2,(H,26,29)
• InChIKey: MPHHBZFCAAFVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-{1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-phenoxy-N-{2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 3-phenoxy-N-{1-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5403293
• LogD (pH = 7.4): 0.54040265
• Log P: 0.54040396
• 摩尔折射率: 125.4462 cm^3
• 极化性: 43.289818 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -5.58
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7