[5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase ID: 387607
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1c(n[nH]c1)C1CCCCC1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1c[nH]nc1C1CCCCC1)CC
• InChI: InChI=1S/C19H27N5O2/c1-2-24-17-8-9-23(11-15(17)16(12-25)22-24)19(26)14-10-20-21-18(14)13-6-4-3-5-7-13/h10,13,25H,2-9,11-12H2,1H3,(H,20,21)
• InChIKey: HWUBMDCZRICOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• Synonyms: {5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.170374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.374624
• LogD (pH = 7.4): 1.3746713
• Log P: 1.3747461
• Molar Refractivity: 112.2667 cm^3
• Polarizability: 37.496418 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.52
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4