2-(4-methyl-1H-pyrazol-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 858358
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1c(Oc2c(C)cccc2)nccc1)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-14-11-23-24(13-14)16(3)19(25)22-12-17-8-6-10-21-20(17)26-18-9-5-4-7-15(18)2/h4-11,13,16H,12H2,1-3H3,(H,22,25)
• InChIKey: RTDCQBSQPLNMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(4-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.810282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4928136
• LogD (pH = 7.4): 3.4929729
• Log P: 3.492975
• 摩尔折射率: 111.3512 cm^3
• 极化性: 38.261475 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.37
• LOG S: -3.78
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6