3-(1H-1,3-benzodiazol-1-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 337736
• Molecular Formular: C23H22FN5O
• Molecular Mass: 403.4520832
• Monoisotopic Mass: 403.18083857
• SMILES: n1(c2c(cn1)C(NC(=O)CCn1cnc3c1cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H22FN5O/c24-17-6-1-3-9-21(17)29-20-11-5-8-18(16(20)14-26-29)27-23(30)12-13-28-15-25-19-7-2-4-10-22(19)28/h1-4,6-7,9-10,14-15,18H,5,8,11-13H2,(H,27,30)
• InChIKey: RTWZWTZCUBFDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• Synonyms: 3-(1H-benzimidazol-1-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0165827
• LogD (pH = 7.4): 3.3144774
• Log P: 3.3207896
• Molar Refractivity: 112.7721 cm^3
• Polarizability: 44.257256 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -6.45
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5