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

• ChemBase编号: 632324
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(Oc2c(C)cccc2)nccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-15-8-5-6-10-20(15)28-22-18(9-7-13-23-22)14-24-21(27)12-11-19-16(2)25-26(4)17(19)3/h5-10,13H,11-12,14H2,1-4H3,(H,24,27)
• InChIKey: MDXOHSFTXGRHBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.128837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3434691
• LogD (pH = 7.4): 3.346022
• Log P: 3.3460546
• 摩尔折射率: 121.3813 cm^3
• 极化性: 41.78149 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: 2.47
• LOG S: -5.74
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7