2-(azepan-1-yl)-1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 503995
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1CCCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C20H25ClN4O/c21-16-7-5-15(6-8-16)20-17-13-25(12-9-18(17)22-23-20)19(26)14-24-10-3-1-2-4-11-24/h5-8H,1-4,9-14H2,(H,22,23)
• InChIKey: MDEMBYCHJCOZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(azepan-1-yl)-1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 5-(1-azepanylacetyl)-3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21568894
• LogD (pH = 7.4): 1.9815995
• Log P: 3.0004628
• Molar Refractivity: 105.5978 cm^3
• Polarizability: 41.476837 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.07
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3