4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 622816
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H29N5O/c1-14-18(19(24-23-14)16-5-6-16)21(27)25-10-7-17(8-11-25)20-22-9-12-26(20)13-15-3-2-4-15/h9,12,15-17H,2-8,10-11,13H2,1H3,(H,23,24)
• InChIKey: SRNIAZSXHGKENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)piperidine
• Synonyms: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.862801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3723913
• LogD (pH = 7.4): 2.0227036
• Log P: 2.053242
• Molar Refractivity: 106.1832 cm^3
• Polarizability: 39.745163 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.65
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5