4-(1-butyl-1H-imidazol-2-yl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 781033
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)cn(nc1)C(C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H29N5O/c1-4-5-9-22-12-8-20-18(22)16-6-10-23(11-7-16)19(25)17-13-21-24(14-17)15(2)3/h8,12-16H,4-7,9-11H2,1-3H3
• InChIKey: MNLLSVJIPAKZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-(1-isopropylpyrazole-4-carbonyl)piperidine
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6129081
• LogD (pH = 7.4): 2.2636938
• Log P: 2.2943532
• Molar Refractivity: 110.9626 cm^3
• Polarizability: 37.59392 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: 1.42
• LOG S: -2.92
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6