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

• ChemBase编号: 691950
• 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)c2ncc(nc2)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C22H24N6O3/c1-15-13-24-19(14-23-15)22(30)27-11-8-17(9-12-27)28-20(7-10-25-28)26-21(29)16-3-5-18(31-2)6-4-16/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3,(H,26,29)
• InChIKey: FKAPRDOYTORIQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8144455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6142891
• LogD (pH = 7.4): 0.6143599
• Log P: 0.614361
• 摩尔折射率: 126.5099 cm^3
• 极化性: 43.189392 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: -5.63
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4