5-methyl-N-(1-phenylpiperidin-4-yl)-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 524040
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CCN(CC1)c1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-3-11-23-15(2)18(14-20-23)19(24)21-16-9-12-22(13-10-16)17-7-5-4-6-8-17/h4-8,14,16H,3,9-13H2,1-2H3,(H,21,24)
• InChIKey: JCCHOAZIYWKPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(1-phenylpiperidin-4-yl)-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-(1-phenylpiperidin-4-yl)-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-(1-phenyl-4-piperidinyl)-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.874959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.260236
• LogD (pH = 7.4): 2.4688115
• Log P: 2.4722402
• 摩尔折射率: 109.3084 cm^3
• 极化性: 36.39472 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5