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

• ChemBase编号: 404743
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-6-18-15-19(23-22-18)20(25)21-11-14-24-12-9-17(10-13-24)16-7-4-3-5-8-16/h3-5,7-8,15,17H,2,6,9-14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: DTTHEOGEQKHWPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.805943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29150963
• LogD (pH = 7.4): 2.061166
• Log P: 2.7245045
• 摩尔折射率: 102.2221 cm^3
• 极化性: 38.627922 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: 1.91
• LOG S: -3.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7