N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 756001
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(N1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCC(c1ccc(cc1)Cl)N1CCCCC1
• InChI: InChI=1S/C20H27ClN4O/c1-2-6-17-13-18(24-23-17)20(26)22-14-19(25-11-4-3-5-12-25)15-7-9-16(21)10-8-15/h7-10,13,19H,2-6,11-12,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: HBZZKUWCQFNLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0367482
• LogD (pH = 7.4): 3.5633512
• Log P: 3.8055174
• 摩尔折射率: 106.6661 cm^3
• 极化性: 40.56368 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7