N-(4-{1-[2-methyl-1-(pyridin-3-yl)propyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 486586
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nnc(c1)c1ccc(NC(=O)C)cc1)C(c1cnccc1)C(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)C(c1cccnc1)C(C)C
• InChI: InChI=1S/C19H21N5O/c1-13(2)19(16-5-4-10-20-11-16)24-12-18(22-23-24)15-6-8-17(9-7-15)21-14(3)25/h4-13,19H,1-3H3,(H,21,25)
• InChIKey: OECPQKYFABXXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[2-methyl-1-(pyridin-3-yl)propyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[2-methyl-1-(pyridin-3-yl)propyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-{4-[1-(2-methyl-1-pyridin-3-ylpropyl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.910503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9809213
• LogD (pH = 7.4): 3.1000679
• Log P: 3.101887
• 摩尔折射率: 108.8157 cm^3
• 极化性: 38.078487 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5