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

• ChemBase ID: 442168
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N5O2/c1-14-4-7-19(28-14)17-11-18(24-23-17)21(27)26-9-2-3-16(13-26)20-22-8-10-25(20)12-15-5-6-15/h4,7-8,10-11,15-16H,2-3,5-6,9,12-13H2,1H3,(H,23,24)
• InChIKey: BUPCRQPIQPLSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.668123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5558375
• LogD (pH = 7.4): 2.1716511
• Log P: 2.2227647
• Molar Refractivity: 106.6759 cm^3
• Polarizability: 41.0132 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.91
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 5