3-[(2-fluorophenyl)formamido]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 690761
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: n1(ncnc1)c1ccc(CNC(=O)CCNC(=O)c2c(F)cccc2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)n1cncn1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O2/c20-17-4-2-1-3-16(17)19(27)22-10-9-18(26)23-11-14-5-7-15(8-6-14)25-13-21-12-24-25/h1-8,12-13H,9-11H2,(H,22,27)(H,23,26)
• InChIKey: DXFLONPCSFTZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• 别名: 2-fluoro-N-(3-oxo-3-{[4-(1H-1,2,4-triazol-1-yl)benzyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.233556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4456677
• LogD (pH = 7.4): 1.4457638
• Log P: 1.4457656
• 摩尔折射率: 99.9008 cm^3
• 极化性: 37.207615 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7