3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 832545
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1nccn1CC1CC1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-26-19(12-18(23-26)15(2)3)21(27)25-10-5-6-17(14-25)20-22-9-11-24(20)13-16-7-8-16/h9,11-12,15-17H,4-8,10,13-14H2,1-3H3
• InChIKey: GOKFZWDHWSNFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.118551
• LogD (pH = 7.4): 2.756473
• Log P: 2.7852573
• Molar Refractivity: 118.1286 cm^3
• Polarizability: 40.469177 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.14
• LOG S: -2.87
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6