N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 554546
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(CNC(=O)CCn2nccc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(CCn1cccn1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-15-6-2-3-8-17(15)25-19-16(7-4-10-20-19)14-21-18(24)9-13-23-12-5-11-22-23/h2-8,10-12H,9,13-14H2,1H3,(H,21,24)
• InChIKey: DORBCGSIWHSFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(pyrazol-1-yl)propanamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.937252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.647602
• LogD (pH = 7.4): 2.6477997
• Log P: 2.647802
• 摩尔折射率: 106.5155 cm^3
• 极化性: 36.49845 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.63
• LOG S: -3.04
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7