N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 353287
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(ncc(c1)CN(C(=O)CCn1c(=O)cccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCn1ccccc1=O)C
• InChI: InChI=1S/C20H22N4O3/c1-22(19(25)9-11-23-10-4-3-8-20(23)26)14-16-13-21-24(15-16)17-6-5-7-18(12-17)27-2/h3-8,10,12-13,15H,9,11,14H2,1-2H3
• InChIKey: JIWIVXQTSDCWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-3-(2-oxopyridin-1-yl)propanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2485325
• LogD (pH = 7.4): 1.2485635
• Log P: 1.2485639
• 摩尔折射率: 104.7791 cm^3
• 极化性: 39.541668 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.25
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7