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

• ChemBase编号: 435519
• 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)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-3-12-25-17(2)20(15-23-25)21(26)22-11-14-24-13-7-10-19(16-24)18-8-5-4-6-9-18/h4-6,8-9,15,19H,3,7,10-14,16H2,1-2H3,(H,22,26)
• InChIKey: MAJQQUUNNUZCFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.753523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2728059
• LogD (pH = 7.4): 2.0469172
• Log P: 2.9221013
• 摩尔折射率: 118.0865 cm^3
• 极化性: 40.389263 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.43