N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 533050
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H17N5OS/c14-13-16-8(7-20-13)3-2-6-15-12(19)11-9-4-1-5-10(9)17-18-11/h7H,1-6H2,(H2,14,16)(H,15,19)(H,17,18)
• InChIKey: SRXBLLOBCVPXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.049089
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2928288
• LogD (pH = 7.4): 1.3542644
• Log P: 1.3551115
• Molar Refractivity: 79.1881 cm^3
• Polarizability: 28.717997 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.34
• LOG S: -2.93
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5