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

• ChemBase编号: 750173
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCn2c(=O)cccc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCn1ccccc1=O
• InChI: InChI=1S/C19H20N4O2/c1-21(18(24)9-13-22-11-3-2-8-19(22)25)15-16-6-4-7-17(14-16)23-12-5-10-20-23/h2-8,10-12,14H,9,13,15H2,1H3
• InChIKey: VBFKFXVTCMFGNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.406178
• LogD (pH = 7.4): 1.4062344
• Log P: 1.4062351
• 摩尔折射率: 98.3159 cm^3
• 极化性: 37.02115 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.36
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6