1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 397186
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H22N6OS/c26-19(17-15-4-1-5-16(15)22-23-17)25-7-2-3-13(9-25)18-20-6-8-24(18)10-14-11-27-12-21-14/h6,8,11-13H,1-5,7,9-10H2,(H,22,23)
• InChIKey: NWUGYFMGWMNUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 3-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.210611
• LogD (pH = 7.4): 1.82584
• Log P: 1.8516699
• Molar Refractivity: 104.3911 cm^3
• Polarizability: 38.683796 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -2.98
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4