3-amino-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 653944
• Molecular Formular: C16H18F2N4O
• Molecular Mass: 320.3371264
• Monoisotopic Mass: 320.14486766
• SMILES: n1(c2c(cn1)C(NC(=O)CCN)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: NCCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H18F2N4O/c17-10-6-11(18)8-12(7-10)22-15-3-1-2-14(13(15)9-20-22)21-16(23)4-5-19/h6-9,14H,1-5,19H2,(H,21,23)
• InChIKey: UCKPKNOUKLITEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5793262
• LogD (pH = 7.4): -0.3566789
• Log P: 1.3548527
• Molar Refractivity: 83.0421 cm^3
• Polarizability: 31.593174 Å^3
• Polar Surface Area: 72.94 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: 2.03
• LOG S: -3.27
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4