N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 721986
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: n1(c(nnc1)CCNC(=O)CCNC(=O)c1c(F)cccc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H20FN5O2/c1-2-22-11-20-21-14(22)7-9-18-15(23)8-10-19-16(24)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,18,23)(H,19,24)
• InChIKey: KVDJRZBZODMTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-3-oxopropyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.241559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14195365
• LogD (pH = 7.4): -0.14179434
• Log P: -0.14179175
• 摩尔折射率: 89.2077 cm^3
• 极化性: 32.46748 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.28
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8