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

• ChemBase编号: 561732
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(CNC(=O)C(Cn2nccc2)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C(Cn1cccn1)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-15-7-3-4-9-18(15)26-20-17(8-5-10-21-20)13-22-19(25)16(2)14-24-12-6-11-23-24/h3-12,16H,13-14H2,1-2H3,(H,22,25)
• InChIKey: PLDAAVFNZZSVIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9506645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1905892
• LogD (pH = 7.4): 3.190786
• Log P: 3.1907885
• 摩尔折射率: 111.09 cm^3
• 极化性: 38.339615 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.42
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7