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

• ChemBase编号: 561252
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCn2ncnc2)cccn1
• Canonical SMILES: O=C(CCn1cncn1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21N5O2/c1-14-5-3-6-15(2)18(14)26-19-16(7-4-9-21-19)11-22-17(25)8-10-24-13-20-12-23-24/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,22,25)
• InChIKey: YABWEJMCQMVLCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4743962
• LogD (pH = 7.4): 2.4747
• Log P: 2.474704
• 摩尔折射率: 110.7308 cm^3
• 极化性: 37.388397 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.89
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7