N-cyclopentyl-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 655694
• Molecular Formular: C23H27FN6O
• Molecular Mass: 422.4984832
• Monoisotopic Mass: 422.22303773
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n[nH]c1)c1ccc(cc1)F)C)C(=O)NC1CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H27FN6O/c1-29-20-10-11-30(13-16-12-25-27-21(16)15-6-8-17(24)9-7-15)14-19(20)22(28-29)23(31)26-18-4-2-3-5-18/h6-9,12,18H,2-5,10-11,13-14H2,1H3,(H,25,27)(H,26,31)
• InChIKey: ZMDAGAJMBPZKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4939564
• LogD (pH = 7.4): 2.9188209
• Log P: 3.092994
• Molar Refractivity: 130.0985 cm^3
• Polarizability: 45.29776 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.76
• LOG S: -5.55
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5