3-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 658836
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)Cc3ccccc3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C24H24N4O/c29-24(21-16-25-22-9-5-4-8-20(21)22)28-12-10-18(11-13-28)23-19(15-26-27-23)14-17-6-2-1-3-7-17/h1-9,15-16,18,25H,10-14H2,(H,26,27)
• InChIKey: HNPKSNNBMLPEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3-[4-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 3-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8790936
• LogD (pH = 7.4): 3.8792129
• Log P: 3.8792148
• Molar Refractivity: 116.181 cm^3
• Polarizability: 44.64077 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.99
• LOG S: -4.56
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4