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

• ChemBase编号: 752313
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(c(CNC(=O)C(Cn2ncnc2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(Cn1cncn1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H18FN5O2/c1-13(10-24-12-20-11-23-24)17(25)22-9-14-5-4-8-21-18(14)26-16-7-3-2-6-15(16)19/h2-8,11-13H,9-10H2,1H3,(H,22,25)
• InChIKey: ZFMOPZAHKGPAPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1332529
• LogD (pH = 7.4): 2.1335456
• Log P: 2.1335495
• 摩尔折射率: 105.4393 cm^3
• 极化性: 35.403503 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 0.5
• LOG S: -2.22
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7