3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 537867
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(CCc1[nH]nc(c1C)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H26N4O2/c1-14-7-5-8-15(2)21(14)28-22-18(9-6-12-23-22)13-24-20(27)11-10-19-16(3)17(4)25-26-19/h5-9,12H,10-11,13H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: DAHTWYOAXBOPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.130646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.812405
• LogD (pH = 7.4): 3.8137367
• Log P: 3.8137536
• 摩尔折射率: 111.1295 cm^3
• 极化性: 41.787987 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.95
• LOG S: -5.44
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7