4-(3-carbamoylpyridin-2-yl)-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide

• ChemBase ID: 684887
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C(=O)N)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C18H25N7O2/c1-12(2)25-15(11-13(3)22-25)21-18(27)24-9-7-23(8-10-24)17-14(16(19)26)5-4-6-20-17/h4-6,11-12H,7-10H2,1-3H3,(H2,19,26)(H,21,27)
• InChIKey: FMZBWQYLRFRHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carbamoylpyridin-2-yl)-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(3-carbamoylpyridin-2-yl)-N-(2-isopropyl-5-methylpyrazol-3-yl)piperazine-1-carboxamide
• Synonyms: 4-[3-(aminocarbonyl)pyridin-2-yl]-N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.090975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.569189
• LogD (pH = 7.4): 0.7101773
• Log P: 0.7123322
• Molar Refractivity: 115.0903 cm^3
• Polarizability: 37.88268 Å^3
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.33
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 4