1-benzyl-N,N-dimethyl-5-{[2-(propan-2-yloxy)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 691076
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCOC(C)C)C(=O)N(C)C
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-16(2)28-13-12-23-18-10-11-20-19(14-18)21(22(27)25(3)4)24-26(20)15-17-8-6-5-7-9-17/h5-9,16,18,23H,10-15H2,1-4H3
• InChIKey: TUJZWMWPFKAGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,N-dimethyl-5-{[2-(propan-2-yloxy)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-[(2-isopropoxyethyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-5-[(2-isopropoxyethyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38574043
• LogD (pH = 7.4): 1.0173017
• Log P: 2.691157
• Molar Refractivity: 123.9 cm^3
• Polarizability: 42.92094 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -4.48
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7