N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 362070
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CCC(Cn3nccc3)CC2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O/c1-16-14-17(2)27(24-16)20-7-4-3-6-19(20)23-21(28)25-12-8-18(9-13-25)15-26-11-5-10-22-26/h3-7,10-11,14,18H,8-9,12-13,15H2,1-2H3,(H,23,28)
• InChIKey: QCMIFFAXQDETTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.486312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4384513
• LogD (pH = 7.4): 2.439835
• Log P: 2.439856
• Molar Refractivity: 122.7364 cm^3
• Polarizability: 41.747772 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.42
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4