5-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 431563
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C15H19N5O/c16-10-6-7-11(8-10)18-15(21)13-12(14(17)20-19-13)9-4-2-1-3-5-9/h1-5,10-11H,6-8,16H2,(H,18,21)(H3,17,19,20)/t10-,11-/m1/s1
• InChIKey: YFLDWGDFENRKEF-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[(1R*,3R*)-3-aminocyclopentyl]-4-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.372115
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.5853283
• LogD (pH = 7.4): -2.0361083
• Log P: 0.25276318
• Molar Refractivity: 82.135 cm^3
• Polarizability: 32.06921 Å^3
• Polar Surface Area: 109.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: -0.43
• LOG S: -2.22
• Polar Surface Area: 109.82 Å^2
• Rotatable Bonds: 3