N-(5-methyl-1,2-oxazol-3-yl)-2-{4-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase编号: 454732
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)Nc2noc(c2)C)CC1)c1ncccc1C
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCC(=CC1)c1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C20H22N6O2/c1-14-4-3-7-21-20(14)26-12-17(11-22-26)16-5-8-25(9-6-16)13-19(27)23-18-10-15(2)28-24-18/h3-5,7,10-12H,6,8-9,13H2,1-2H3,(H,23,24,27)
• InChIKey: MQAPNPHKMQONMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-{4-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-{4-[1-(3-methylpyridin-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}acetamide
• 别名: N-(5-methylisoxazol-3-yl)-2-[4-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.057165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8980641
• LogD (pH = 7.4): 2.385566
• Log P: 2.3972945
• 摩尔折射率: 110.2963 cm^3
• 极化性: 39.67884 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.5
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5