N-[(3,4-difluorophenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 451924
• Molecular Formular: C19H18F2N4
• Molecular Mass: 340.3698264
• Monoisotopic Mass: 340.14995304
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)F)F)CCC2)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1F)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C19H18F2N4/c20-15-8-7-13(10-16(15)21)11-23-17-4-3-5-18-14(17)12-24-25(18)19-6-1-2-9-22-19/h1-2,6-10,12,17,23H,3-5,11H2
• InChIKey: NHNPSMDNTVGZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(3,4-difluorobenzyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0636396
• LogD (pH = 7.4): 2.7749245
• Log P: 3.7569618
• Molar Refractivity: 93.083 cm^3
• Polarizability: 34.67774 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.58
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4