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

• ChemBase编号: 612097
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nccc1C)CCC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(CCn1nccc1C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-6-4-7-16(2)20(15)27-21-18(8-5-11-22-21)14-23-19(26)10-13-25-17(3)9-12-24-25/h4-9,11-12H,10,13-14H2,1-3H3,(H,23,26)
• InChIKey: XRQHWGCXZPCCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3603356
• LogD (pH = 7.4): 3.3607793
• Log P: 3.3607848
• 摩尔折射率: 116.7064 cm^3
• 极化性: 40.026016 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: 3.29
• LOG S: -5.19
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7