3-[(2-fluorophenyl)formamido]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]propanamide

• ChemBase编号: 604896
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: c1(ncnn1C)C(NC(=O)CCNC(=O)c1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)CCNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C18H24FN5O2/c1-12(2)10-15(17-21-11-22-24(17)3)23-16(25)8-9-20-18(26)13-6-4-5-7-14(13)19/h4-7,11-12,15H,8-10H2,1-3H3,(H,20,26)(H,23,25)
• InChIKey: KSBXGHKOUYAPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]propanamide
• 别名: 2-fluoro-N-(3-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.132545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6838068
• LogD (pH = 7.4): 1.6838404
• Log P: 1.683848
• 摩尔折射率: 107.937 cm^3
• 极化性: 36.113937 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: 1.47
• LOG S: -3.09
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8