N-[2-(pyridin-3-yloxy)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 824123
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c2cc(C(=O)NCC(Oc3cnccc3)C)ccc2)cnnc1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H17N5O2/c1-13(24-16-6-3-7-18-10-16)9-19-17(23)14-4-2-5-15(8-14)22-11-20-21-12-22/h2-8,10-13H,9H2,1H3,(H,19,23)
• InChIKey: NIOWILYSVKUMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)propyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(pyridin-3-yloxy)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.19502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62526953
• LogD (pH = 7.4): 0.6922843
• Log P: 0.69322723
• 摩尔折射率: 101.0118 cm^3
• 极化性: 34.267582 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 0.86
• LOG S: -2.29
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6