1-[4-({3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 680226
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(sc1)C(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C20H21N3OS/c1-14(24)20-10-16(13-25-20)11-23-8-7-18-17(12-23)19(22-21-18)9-15-5-3-2-4-6-15/h2-6,10,13H,7-9,11-12H2,1H3,(H,21,22)
• InChIKey: XKXJOGGHKJQFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-{4-[(3-benzyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3226526
• LogD (pH = 7.4): 3.0834696
• Log P: 3.1107268
• Molar Refractivity: 102.8043 cm^3
• Polarizability: 38.56301 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.67
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5