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

• ChemBase ID: 380431
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1c(=O)[nH]c2c1cccc2)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c26-18(9-11-25-17-7-2-1-6-16(17)21-20(25)27)24-10-8-15-14(12-24)19(23-22-15)13-4-3-5-13/h1-2,6-7,13H,3-5,8-12H2,(H,21,27)(H,22,23)
• InChIKey: MPCUBUJBAFTPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxopropyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[3-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.660963
• LogD (pH = 7.4): 1.6613879
• Log P: 1.6613946
• Molar Refractivity: 103.6995 cm^3
• Polarizability: 38.262337 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.48
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 4