2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 500559
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-2-15-14-11-24(10-9-16(14)23-22-15)19(26)12-25-18-6-4-3-5-17(18)21-20(25)13-7-8-13/h3-6,13H,2,7-12H2,1H3,(H,22,23)
• InChIKey: LBARKZQLMZKGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• Synonyms: 5-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6478577
• LogD (pH = 7.4): 2.0857172
• Log P: 2.0961852
• Molar Refractivity: 100.2212 cm^3
• Polarizability: 39.045998 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.35
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4