N-[(1R,3R)-3-aminocyclopentyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 833548
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C14H18N4OS/c1-8-2-5-13(20-8)11-7-12(18-17-11)14(19)16-10-4-3-9(15)6-10/h2,5,7,9-10H,3-4,6,15H2,1H3,(H,16,19)(H,17,18)/t9-,10-/m1/s1
• InChIKey: KZVSFTCIQHXSSF-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.950926
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.498627
• LogD (pH = 7.4): -0.8796933
• Log P: 0.28689834
• Molar Refractivity: 80.005 cm^3
• Polarizability: 31.357866 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.43
• LOG S: -1.69
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3