4-(4-benzyl-1H-pyrazol-5-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine

• ChemBase ID: 751819
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: CC(n1ccnc1CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C22H29N5/c1-17(2)27-13-10-23-21(27)16-26-11-8-19(9-12-26)22-20(15-24-25-22)14-18-6-4-3-5-7-18/h3-7,10,13,15,17,19H,8-9,11-12,14,16H2,1-2H3,(H,24,25)
• InChIKey: SYPZANHCHYQAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzyl-1H-pyrazol-5-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine
• IUPAC Traditional name: 4-(4-benzyl-2H-pyrazol-3-yl)-1-[(1-isopropylimidazol-2-yl)methyl]piperidine
• Synonyms: 4-(4-benzyl-1H-pyrazol-5-yl)-1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6320283
• LogD (pH = 7.4): 3.1044292
• Log P: 3.3756127
• Molar Refractivity: 111.1113 cm^3
• Polarizability: 42.126118 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -3.55
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6