N-cyclohexyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 313553
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O3/c1-21-12-15(11-20-21)13-23(16-7-4-3-5-8-16)18(24)14-22-10-6-9-17(26-2)19(22)25/h6,9-12,16H,3-5,7-8,13-14H2,1-2H3
• InChIKey: CMCFDGQZMWTVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclohexyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclohexyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.210169
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1764573
• LogD (pH = 7.4): 1.1765366
• Log P: 1.1765375
• 摩尔折射率: 111.891 cm^3
• 极化性: 37.710354 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.7
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6