3-[(3-acetyl-1H-pyrazol-5-yl)formamido]-N-cyclohexylpropanamide

• ChemBase编号: 430936
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C15H22N4O3/c1-10(20)12-9-13(19-18-12)15(22)16-8-7-14(21)17-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,16,22)(H,17,21)(H,18,19)
• InChIKey: FIGNQWFWUMCYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-acetyl-1H-pyrazol-5-yl)formamido]-N-cyclohexylpropanamide
• IUPAC传统名: 3-[(5-acetyl-2H-pyrazol-3-yl)formamido]-N-cyclohexylpropanamide
• 别名: 3-acetyl-N-[3-(cyclohexylamino)-3-oxopropyl]-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.866943
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14442873
• LogD (pH = 7.4): 0.022347441
• Log P: 0.14624517
• 摩尔折射率: 82.1459 cm^3
• 极化性: 30.846947 Å^3
• 极化表面积: 103.95 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: 4
• 质子供体: 3
• Log P: -0.95
• LOG S: -1.93
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6