N-cyclohexyl-3-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]formamido}propanamide

• ChemBase编号: 863177
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c20-16-9-5-4-8-14(16)18-15(12-22-24-18)19(26)21-11-10-17(25)23-13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: VKAKFQHXVTWSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.633014
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4581966
• LogD (pH = 7.4): 2.4340308
• Log P: 2.4585238
• 摩尔折射率: 97.2182 cm^3
• 极化性: 37.65026 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6