5-chloro-1,3-dimethyl-4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase ID: 424839
• Molecular Formular: C17H26ClN5
• Molecular Mass: 335.87484
• Monoisotopic Mass: 335.18767354
• SMILES: c1(c(n(nc1C)C)Cl)CN1Cc2c(n[nH]c2CC1)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1c(C)nn(c1Cl)C)CC
• InChI: InChI=1S/C17H26ClN5/c1-5-12(6-2)16-14-10-23(8-7-15(14)19-20-16)9-13-11(3)21-22(4)17(13)18/h12H,5-10H2,1-4H3,(H,19,20)
• InChIKey: PPXINUDCUAGBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-4-{[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazole
• Synonyms: 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-ethylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.699529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96247065
• LogD (pH = 7.4): 2.5367951
• Log P: 2.816803
• Molar Refractivity: 107.4939 cm^3
• Polarizability: 36.173946 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: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -3.56
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5