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

• ChemBase编号: 474069
• 分子式: C17H17FN6O2
• 平均质量: 356.3542832
• 单一同位素质量: 356.13970203
• SMILES: n1c([nH]nc1CCC(=O)NCc1c(Oc2c(F)cccc2)nccc1)N
• Canonical SMILES: O=C(CCc1n[nH]c(n1)N)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H17FN6O2/c18-12-5-1-2-6-13(12)26-16-11(4-3-9-20-16)10-21-15(25)8-7-14-22-17(19)24-23-14/h1-6,9H,7-8,10H2,(H,21,25)(H3,19,22,23,24)
• InChIKey: ZIZCHIWUMYGPSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9843189
• LogD (pH = 7.4): 1.9804574
• Log P: 2.0164962
• 摩尔折射率: 94.5562 cm^3
• 极化性: 34.726772 Å^3
• 极化表面积: 118.81 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: 3
• Log P: 0.03
• LOG S: -3.13
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 7