N-[(1R,3R)-3-aminocyclopentyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 551288
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C12H20N4O/c1-2-7-16-11(5-6-14-16)12(17)15-10-4-3-9(13)8-10/h5-6,9-10H,2-4,7-8,13H2,1H3,(H,15,17)/t9-,10-/m1/s1
• InChIKey: DRPRNEZBSWXOBH-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-propylpyrazole-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-1-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.955731
• LogD (pH = 7.4): -2.4065754
• Log P: 0.063061245
• Molar Refractivity: 77.7832 cm^3
• Polarizability: 25.43399 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.53
• LOG S: -1.78
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4