1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 419016
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2c(ncc2)C(C)C)C)C1)C1CCC1
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H27N5O/c1-12(2)18-20-8-10-24(18)13(3)19(25)23-9-7-16-15(11-23)17(22-21-16)14-5-4-6-14/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,21,22)
• InChIKey: TVUUTDONVWQNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(2-isopropylimidazol-1-yl)propan-1-one
• Synonyms: 3-cyclobutyl-5-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2966585
• LogD (pH = 7.4): 2.1151607
• Log P: 2.247776
• Molar Refractivity: 97.9349 cm^3
• Polarizability: 37.074993 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: 2.18
• LOG S: -3.55
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4