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

• ChemBase ID: 698034
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-11(2)15-10-16(21-20-15)12-6-8-23(9-7-12)18(24)17-13-4-3-5-14(13)19-22-17/h10-12H,3-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FTERCEGGMUPJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.88241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5245674
• LogD (pH = 7.4): 2.5253544
• Log P: 2.5253646
• Molar Refractivity: 95.3783 cm^3
• Polarizability: 34.95415 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.82
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3