4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 536756
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)NCC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O/c1-2-19-17(23)22-9-7-12(8-10-22)15-11-16(21-20-15)13-5-3-4-6-14(13)18/h3-6,11-12H,2,7-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: DPTOAAOIXYMGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]-N-ethylpiperidine-1-carboxamide
• 别名: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.225188
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7184632
• LogD (pH = 7.4): 2.718542
• Log P: 2.7185433
• 摩尔折射率: 92.5778 cm^3
• 极化性: 36.30506 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3