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

• ChemBase ID: 742768
• Molecular Formular: C20H31N5OS
• Molecular Mass: 389.55804
• Monoisotopic Mass: 389.22493164
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1nc(cs1)C)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1scc(n1)C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C20H31N5OS/c1-13(2)10-25-17-8-7-15(24(6)11-18-21-14(3)12-27-18)9-16(17)19(22-25)20(26)23(4)5/h12-13,15H,7-11H2,1-6H3
• InChIKey: SMQCIKANSVEPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-isobutyl-N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37820378
• LogD (pH = 7.4): 2.0491526
• Log P: 2.4554303
• Molar Refractivity: 121.8549 cm^3
• Polarizability: 41.776215 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.84
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5