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

• ChemBase ID: 761338
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H21N7O/c1-24-9-3-6-16(24)14-11-15(23-22-14)17(26)21-13-5-2-10-25(12-13)18-19-7-4-8-20-18/h3-4,6-9,11,13H,2,5,10,12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: CFAFUDOCJUBTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.5
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.87

JChem

• Molar Refractivity: 100.2343 cm^3
• Polarizability: 37.812893 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.372621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6567502
• LogD (pH = 7.4): 1.6544737
• Log P: 1.6589892