5-{[(2,6-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 318023
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(F)cccc1F)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(F)cccc1F)C(=O)N(C)C
• InChI: InChI=1S/C20H24F2N4O/c1-4-10-26-18-9-8-13(11-14(18)19(24-26)20(27)25(2)3)23-12-15-16(21)6-5-7-17(15)22/h4-7,13,23H,1,8-12H2,2-3H3
• InChIKey: PCMBEDZWMOIVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,6-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2,6-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-allyl-5-[(2,6-difluorobenzyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.73
• LOG S: -4.74
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 113.2846 cm^3
• Polarizability: 37.744133 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.459252
• LogD (pH = 7.4): 2.193078
• Log P: 2.9814034