5-amino-4-chloro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 463443
• Molecular Formular: C14H18ClN7O
• Molecular Mass: 335.79202
• Monoisotopic Mass: 335.12613591
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H18ClN7O/c15-10-11(20-21-12(10)16)13(23)19-7-9-3-1-6-22(8-9)14-17-4-2-5-18-14/h2,4-5,9H,1,3,6-8H2,(H,19,23)(H3,16,20,21)
• InChIKey: DTYLQMKPRUOAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7750692
• LogD (pH = 7.4): 0.7733313
• Log P: 0.7773657
• Molar Refractivity: 89.3861 cm^3
• Polarizability: 32.403015 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.6
• LOG S: -2.16
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4