3-[(2-fluorophenyl)formamido]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]propanamide

• ChemBase编号: 580582
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(n(ncc1)C)C(NC(=O)CCNC(=O)c1c(F)cccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H21FN4O2/c1-3-14(15-8-11-20-22(15)2)21-16(23)9-10-19-17(24)12-6-4-5-7-13(12)18/h4-8,11,14H,3,9-10H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: OVLBFQMLFBLZOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.743138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3333229
• LogD (pH = 7.4): 1.3334223
• Log P: 1.3334253
• 摩尔折射率: 100.0887 cm^3
• 极化性: 33.29553 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.53
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7