N-{1-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 508392
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncc(nc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cnc(cn1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H26N6O3/c1-17-15-25-20(16-24-17)23(31)28-12-8-18(9-13-28)29-21(7-11-26-29)27-22(30)10-14-32-19-5-3-2-4-6-19/h2-7,11,15-16,18H,8-10,12-14H2,1H3,(H,27,30)
• InChIKey: HARODFDVCWRNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-(1-{1-[(5-methyl-2-pyrazinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

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): 0.6716982
• LogD (pH = 7.4): 0.6717728
• Log P: 0.6717741
• 摩尔折射率: 130.0377 cm^3
• 极化性: 45.050793 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: 0.52
• LOG S: -6.37
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7