[(3R,4R)-4-(morpholin-4-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 624202
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c2n(nc1)CCCC2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C18H28N4O3/c23-13-15-12-21(11-14(15)10-20-5-7-25-8-6-20)18(24)16-9-19-22-4-2-1-3-17(16)22/h9,14-15,23H,1-8,10-13H2/t14-,15-/m1/s1
• InChIKey: AVGHXSXLISMFGB-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.367489
• LogD (pH = 7.4): -0.94498634
• Log P: -0.7720368
• Molar Refractivity: 107.3216 cm^3
• Polarizability: 36.29177 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.57
• LOG S: -1.71
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4