1-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 334685
• Molecular Formular: C26H30N4O3S
• Molecular Mass: 478.6064
• Monoisotopic Mass: 478.20386184
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)CCCc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)CCCc1cccs1
• InChI: InChI=1S/C26H30N4O3S/c31-24(10-4-8-21-9-5-17-34-21)29-12-11-23-22(19-29)25(26(32)28-13-15-33-16-14-28)27-30(23)18-20-6-2-1-3-7-20/h1-3,5-7,9,17H,4,8,10-16,18-19H2
• InChIKey: VEUXNLXVAICGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: 1-benzyl-3-(4-morpholinylcarbonyl)-5-[4-(2-thienyl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1267583
• LogD (pH = 7.4): 3.126759
• Log P: 3.126759
• Molar Refractivity: 144.2275 cm^3
• Polarizability: 50.293888 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.79
• LOG S: -4.9
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7