N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 500423
• Molecular Formular: C21H23F2N5O
• Molecular Mass: 399.4370264
• Monoisotopic Mass: 399.18706682
• SMILES: n1(c2c(cn1)C(NC(=O)CCn1c(ncc1)CC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H23F2N5O/c1-2-20-24-9-11-27(20)10-8-21(29)26-17-4-3-5-18-15(17)13-25-28(18)19-7-6-14(22)12-16(19)23/h6-7,9,11-13,17H,2-5,8,10H2,1H3,(H,26,29)
• InChIKey: HRDYRWQMJFEUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-ethylimidazol-1-yl)propanamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.074835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8883328
• LogD (pH = 7.4): 2.6854227
• Log P: 2.882364
• Molar Refractivity: 106.1004 cm^3
• Polarizability: 40.07568 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -6.19
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5