3-methyl-N-(1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase ID: 823543
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C21H32N6O2/c1-14(2)12-20(28)23-19-6-9-22-27(19)16-7-10-26(11-8-16)21(29)18-13-17(15(3)4)24-25(18)5/h6,9,13-16H,7-8,10-12H2,1-5H3,(H,23,28)
• InChIKey: FGIULZQUXJGNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC Traditional name: N-{2-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-(1-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Log P: 1.9908593
• Molar Refractivity: 135.8208 cm^3
• Polarizability: 42.49452 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.5198145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9907105
• LogD (pH = 7.4): 1.990857

供应商提供(Chembridge)

• Log P: 1.44
• LOG S: -7.0
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1