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

• ChemBase编号: 517011
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1c(n[nH]c1C)CCC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H18FN5O2/c1-12-22-16(24-23-12)8-9-17(25)21-11-13-5-4-10-20-18(13)26-15-7-3-2-6-14(15)19/h2-7,10H,8-9,11H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: QYVXXZKUMLMIFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3165436
• LogD (pH = 7.4): 2.3096218
• Log P: 2.3173943
• 摩尔折射率: 94.8232 cm^3
• 极化性: 35.32701 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7