ethyl 4-{[1-benzyl-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}piperidine-1-carboxylate

• ChemBase ID: 333674
• Molecular Formular: C25H35N5O3
• Molecular Mass: 453.5771
• Monoisotopic Mass: 453.27399001
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CCN(C(=O)OCC)CC1)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H35N5O3/c1-4-33-25(32)29-14-12-19(13-15-29)26-20-10-11-22-21(16-20)23(24(31)28(2)3)27-30(22)17-18-8-6-5-7-9-18/h5-9,19-20,26H,4,10-17H2,1-3H3
• InChIKey: WNBLEBOQLBBDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[1-benzyl-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[1-benzyl-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-({1-benzyl-3-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0092335
• LogD (pH = 7.4): -0.1293824
• Log P: 2.1945493
• Molar Refractivity: 139.7836 cm^3
• Polarizability: 48.937504 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -6.03
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5