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

• ChemBase ID: 700435
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(F)ccc1)F)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1F)F)C(=O)N(C)C
• InChI: InChI=1S/C20H24F2N4O/c1-4-10-26-17-9-8-14(11-15(17)19(24-26)20(27)25(2)3)23-12-13-6-5-7-16(21)18(13)22/h4-7,14,23H,1,8-12H2,2-3H3
• InChIKey: FEFONAAFAZTCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16970831
• LogD (pH = 7.4): 1.8397815
• Log P: 2.9814034
• Molar Refractivity: 113.2846 cm^3
• Polarizability: 37.742153 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -5.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6