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

• ChemBase编号: 474409
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N(CCC(=O)N)CCc2ccccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: NC(=O)CCN(C(=O)c1c[nH]nc1C1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c22-19(26)12-14-25(13-11-16-7-3-1-4-8-16)21(27)18-15-23-24-20(18)17-9-5-2-6-10-17/h1,3-4,7-8,15,17H,2,5-6,9-14H2,(H2,22,26)(H,23,24)
• InChIKey: ZTVCFCYPVGJXPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.197623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7413716
• LogD (pH = 7.4): 2.7414124
• Log P: 2.7414823
• 摩尔折射率: 106.3847 cm^3
• 极化性: 40.22692 Å^3
• 极化表面积: 92.08 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.04
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 8