4-fluoro-N-{2-[(3-propyl-1H-pyrazol-5-yl)formamido]ethyl}benzamide

• ChemBase编号: 642753
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O2/c1-2-3-13-10-14(21-20-13)16(23)19-9-8-18-15(22)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: ANZXNHPBOCFJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[(3-propyl-1H-pyrazol-5-yl)formamido]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(5-propyl-2H-pyrazol-3-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.63
• LOG S: -2.91
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.566813
• LogD (pH = 7.4): 1.5652661
• Log P: 1.5669612
• 摩尔折射率: 85.6979 cm^3
• 极化性: 31.267517 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.797375
• 质子受体: 3
• 质子供体: 3