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

• ChemBase编号: 547187
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1([nH]nc(c1)CNC(=O)CCNC(=O)c1c(F)cccc1)C1CC1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C1CC1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H19FN4O2/c18-14-4-2-1-3-13(14)17(24)19-8-7-16(23)20-10-12-9-15(22-21-12)11-5-6-11/h1-4,9,11H,5-8,10H2,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: JKDPEGZOPPZEIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.171857
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0553309
• LogD (pH = 7.4): 1.055451
• Log P: 1.0554533
• 摩尔折射率: 87.8733 cm^3
• 极化性: 32.583267 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.39
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7