1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine

• ChemBase编号: 656363
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O/c1-3-16-12(2)17(22-21-16)18(24)23-9-5-8-15(11-23)20-14-7-4-6-13(19)10-14/h4,6-7,10,15,20H,3,5,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: LKBRXLLEVKIBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-N-(3-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.70609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.715106
• LogD (pH = 7.4): 2.7233884
• Log P: 2.7235162
• 摩尔折射率: 94.4647 cm^3
• 极化性: 34.238644 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.04
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3