3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 769221
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(c2[nH]ncc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H23N5O/c1-11-12(2)18-20-14(11)5-6-16(22)21-9-3-4-13(10-21)15-7-8-17-19-15/h7-8,13H,3-6,9-10H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: ZKLYEVQPGXJONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0456338
• LogD (pH = 7.4): 1.046027
• Log P: 1.0460323
• Molar Refractivity: 87.3654 cm^3
• Polarizability: 32.284206 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -2.79
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4