6-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]hexan-1-one

• ChemBase ID: 600374
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCCCN)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NCCCCCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c26-16-9-3-8-14-23(30)29-17-15-22-21(18-29)25(28-27-22)24(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-2,4-7,10-13,24H,3,8-9,14-18,26H2,(H,27,28)
• InChIKey: UDQXPGPTJKLJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]hexan-1-one
• IUPAC Traditional name: 6-amino-1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]hexan-1-one
• Synonyms: 6-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-6-oxohexan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28596973
• LogD (pH = 7.4): 0.7058822
• Log P: 3.3100908
• Molar Refractivity: 121.8558 cm^3
• Polarizability: 46.674828 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -5.1
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 8