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

• ChemBase ID: 582821
• Molecular Formular: C19H27ClN4OS
• Molecular Mass: 394.96188
• Monoisotopic Mass: 394.15941018
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N(C)C)C
• InChI: InChI=1S/C19H27ClN4OS/c1-12(2)11-24-16-7-5-13(21-10-14-6-8-17(20)26-14)9-15(16)18(22-24)19(25)23(3)4/h6,8,12-13,21H,5,7,9-11H2,1-4H3
• InChIKey: KLYBGHFMVFINOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[(5-chloro-2-thienyl)methyl]amino}-1-isobutyl-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): 0.95406944
• LogD (pH = 7.4): 2.5423446
• Log P: 3.891975
• Molar Refractivity: 118.2879 cm^3
• Polarizability: 40.99171 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: 2.99
• LOG S: -5.17
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5