4-[5-(2-methyloxolan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 784894
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c(nc(n1)c1ccc(C(=O)N)cc1)C1(OCCC1)C)c1ncccc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)C1(C)CCCO1)c1ccccn1
• InChI: InChI=1S/C19H19N5O2/c1-19(10-4-12-26-19)18-22-17(14-8-6-13(7-9-14)16(20)25)23-24(18)15-5-2-3-11-21-15/h2-3,5-9,11H,4,10,12H2,1H3,(H2,20,25)
• InChIKey: NZKSMYGXTCOMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methyloxolan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[5-(2-methyloxolan-2-yl)-1-(pyridin-2-yl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[5-(2-methyltetrahydrofuran-2-yl)-1-pyridin-2-yl-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.900664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6474879
• LogD (pH = 7.4): 2.6475124
• Log P: 2.647513
• 摩尔折射率: 109.1336 cm^3
• 极化性: 37.233562 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.2
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 4