1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 414418
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)16-7-9-17(10-8-16)22-18-6-5-11-25(13-18)21(26)20-12-19(15(3)4)23-24-20/h7-10,12,14-15,18,22H,5-6,11,13H2,1-4H3,(H,23,24)
• InChIKey: DUYCBWCMTBTOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-N-(4-isopropylphenyl)piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.721431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7547839
• LogD (pH = 7.4): 3.8519495
• Log P: 3.8553884
• Molar Refractivity: 107.9724 cm^3
• Polarizability: 40.079926 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.36
• LOG S: -5.8
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3