N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 316427
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H19N5O3/c1-11-5-3-6-12(2)16(11)26-17-13(7-4-8-19-17)10-20-15(24)9-14-21-18(25)23-22-14/h3-8H,9-10H2,1-2H3,(H,20,24)(H2,21,22,23,25)
• InChIKey: HWHUTUPOGZEPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.467366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3769941
• LogD (pH = 7.4): 2.3445954
• Log P: 2.3774917
• 摩尔折射率: 95.321 cm^3
• 极化性: 36.08312 Å^3
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.35
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 6