N,N-dimethyl-5-{[(3-methylphenyl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 564429
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(ccc1)C)C(=O)N(C)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N(C)C
• InChI: InChI=1S/C21H30N4O/c1-5-11-25-19-10-9-17(22-14-16-8-6-7-15(2)12-16)13-18(19)20(23-25)21(26)24(3)4/h6-8,12,17,22H,5,9-11,13-14H2,1-4H3
• InChIKey: NVXSVJTUCVOXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[(3-methylphenyl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{[(3-methylphenyl)methyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N,N-dimethyl-5-[(3-methylbenzyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18857487
• LogD (pH = 7.4): 1.3041643
• Log P: 3.3575015
• Molar Refractivity: 118.0029 cm^3
• Polarizability: 40.310867 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: 2.23
• LOG S: -5.06
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4