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

• ChemBase编号: 555268
• 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)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-7-18-14-19(23-22-18)20(25)21-11-13-24-12-6-10-17(15-24)16-8-4-3-5-9-16/h3-5,8-9,14,17H,2,6-7,10-13,15H2,1H3,(H,21,25)(H,22,23)
• InChIKey: LOTRJQTXGZZHEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.808652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2640825
• LogD (pH = 7.4): 2.0365844
• Log P: 2.7873
• 摩尔折射率: 102.1451 cm^3
• 极化性: 38.627216 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: 2.3
• LOG S: -3.65
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7