1-methyl-3-(propan-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 381430
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H26N6O/c1-13(2)15-10-16(23(3)22-15)17(25)21-11-14-6-4-9-24(12-14)18-19-7-5-8-20-18/h5,7-8,10,13-14H,4,6,9,11-12H2,1-3H3,(H,21,25)
• InChIKey: FCFOIWHSYRYVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-2-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-1-methyl-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9433622
• LogD (pH = 7.4): 1.9456459
• Log P: 1.9456751
• Molar Refractivity: 109.886 cm^3
• Polarizability: 36.461815 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.0
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5