2-[2-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase ID: 430899
• Molecular Formular: C24H24ClN5
• Molecular Mass: 417.93386
• Monoisotopic Mass: 417.17202347
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2n(c3ncccc3)ccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H24ClN5/c25-20-10-8-18(9-11-20)22-15-27-28-24(22)19-5-3-13-29(16-19)17-21-6-4-14-30(21)23-7-1-2-12-26-23/h1-2,4,6-12,14-15,19H,3,5,13,16-17H2,(H,27,28)
• InChIKey: FPQYGNSJVDUEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-({3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyrrol-1-yl]pyridine
• Synonyms: 2-[2-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-1H-pyrrol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6354129
• LogD (pH = 7.4): 3.186192
• Log P: 4.883195
• Molar Refractivity: 132.6569 cm^3
• Polarizability: 47.741962 Å^3
• Polar Surface Area: 49.74 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: 4.68
• LOG S: -6.15
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5