1-benzyl-N-ethyl-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 748252
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC=C)C(=O)NCC
• Canonical SMILES: C=CCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCC
• InChI: InChI=1S/C20H26N4O/c1-3-12-22-16-10-11-18-17(13-16)19(20(25)21-4-2)23-24(18)14-15-8-6-5-7-9-15/h3,5-9,16,22H,1,4,10-14H2,2H3,(H,21,25)
• InChIKey: STHXJIWCMICZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-ethyl-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-ethyl-5-(prop-2-en-1-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(allylamino)-1-benzyl-N-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24017438
• LogD (pH = 7.4): 1.1777383
• Log P: 2.8291314
• Molar Refractivity: 112.7037 cm^3
• Polarizability: 38.307037 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -4.49
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6