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

• ChemBase编号: 447688
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-3-12-25-17(2)20(16-23-25)21(26)22-11-15-24-13-9-19(10-14-24)18-7-5-4-6-8-18/h4-8,16,19H,3,9-15H2,1-2H3,(H,22,26)
• InChIKey: HZLJJCIQGBGTDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30107832
• LogD (pH = 7.4): 2.0721037
• Log P: 2.8441477
• 摩尔折射率: 118.1635 cm^3
• 极化性: 40.38997 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.71
• LOG S: -4.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7