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

• ChemBase编号: 671707
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(c(CNC(=O)CCn2cnnc2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(CCn1cnnc1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H16FN5O2/c18-14-5-1-2-6-15(14)25-17-13(4-3-8-19-17)10-20-16(24)7-9-23-11-21-22-12-23/h1-6,8,11-12H,7,9-10H2,(H,20,24)
• InChIKey: GZENFSMDCWCMHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99364686
• LogD (pH = 7.4): 0.9939728
• Log P: 0.993977
• 摩尔折射率: 90.855 cm^3
• 极化性: 33.58127 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: 0.15
• LOG S: -3.13
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7