5-({3-[1-(4-chlorophenyl)cyclopentyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-methylpyrimidine

• ChemBase ID: 601388
• Molecular Formular: C23H26ClN5
• Molecular Mass: 407.93904
• Monoisotopic Mass: 407.18767354
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)C)C1(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCCC1)c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C23H26ClN5/c1-16-25-12-17(13-26-16)14-29-11-8-21-20(15-29)22(28-27-21)23(9-2-3-10-23)18-4-6-19(24)7-5-18/h4-7,12-13H,2-3,8-11,14-15H2,1H3,(H,27,28)
• InChIKey: XUOUPYPFSTZTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[1-(4-chlorophenyl)cyclopentyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-methylpyrimidine
• IUPAC Traditional name: 5-({3-[1-(4-chlorophenyl)cyclopentyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-methylpyrimidine
• Synonyms: 3-[1-(4-chlorophenyl)cyclopentyl]-5-[(2-methyl-5-pyrimidinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4485502
• LogD (pH = 7.4): 4.019073
• Log P: 4.293608
• Molar Refractivity: 128.5748 cm^3
• Polarizability: 44.63206 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -4.62
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4