1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 574345
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c12c(nn(c1CCC(C2)N(C)C)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-19-18(23)17-15-11-14(21(2)3)9-10-16(15)22(20-17)12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)
• InChIKey: TUDDWMGSFUEOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0090915
• LogD (pH = 7.4): 0.6381349
• Log P: 2.1241217
• Molar Refractivity: 104.0871 cm^3
• Polarizability: 34.861954 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.42
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3