1-{1-[(3-methoxyphenyl)methyl]-5-(3-methylbut-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase ID: 328851
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)CC=C(C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)CC=C(C)C)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C25H34N4O3/c1-18(2)9-12-27-13-10-23-22(17-27)24(25(31)28-11-5-7-20(30)16-28)26-29(23)15-19-6-4-8-21(14-19)32-3/h4,6,8-9,14,20,30H,5,7,10-13,15-17H2,1-3H3
• InChIKey: IPZZBQJLIZNLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-methoxyphenyl)methyl]-5-(3-methylbut-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[(3-methoxyphenyl)methyl]-5-(3-methylbut-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• Synonyms: 1-{[1-(3-methoxybenzyl)-5-(3-methyl-2-buten-1-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8744829
• LogD (pH = 7.4): 2.2910957
• Log P: 2.461044
• Molar Refractivity: 138.9989 cm^3
• Polarizability: 48.15523 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -3.94
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5