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

• ChemBase ID: 688229
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N(C)C
• InChI: InChI=1S/C21H27FN4O/c1-5-10-26-19-9-8-17(12-18(19)20(24-26)21(27)25(3)4)23-13-15-11-16(22)7-6-14(15)2/h5-7,11,17,23H,1,8-10,12-13H2,2-4H3
• InChIKey: SXIOAXGTFPRSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-allyl-5-[(5-fluoro-2-methylbenzyl)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): 0.22748148
• LogD (pH = 7.4): 1.5134175
• Log P: 3.3521228
• Molar Refractivity: 118.1094 cm^3
• Polarizability: 39.80375 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: 2.04
• LOG S: -4.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6