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

• ChemBase ID: 593854
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-14-12-20(27)25-13-11-19-18(15-25)22(24-23-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21,26H,11-15H2,(H,23,24)
• InChIKey: YFFHENBLWLNQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• IUPAC Traditional name: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• Synonyms: 3-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.047779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.239041
• LogD (pH = 7.4): 2.2391722
• Log P: 2.239174
• Molar Refractivity: 106.2413 cm^3
• Polarizability: 40.22156 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.12
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5