3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 572172
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1nc([nH]c1CCC(=O)NCc1c(Oc2c(C)cccc2)nccc1)C
• Canonical SMILES: O=C(CCc1nnc([nH]1)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-6-3-4-8-16(13)26-19-15(7-5-11-20-19)12-21-18(25)10-9-17-22-14(2)23-24-17/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: SJOLDTCGTBQQER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.674445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4959735
• LogD (pH = 7.4): 1.4968003
• Log P: 1.4970165
• 摩尔折射率: 99.7738 cm^3
• 极化性: 37.39555 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 1.0
• LOG S: -4.45
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7