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

• ChemBase ID: 548022
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(CC2)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-2-21-20(25)19-17-12-16(22-15-8-9-15)10-11-18(17)24(23-19)13-14-6-4-3-5-7-14/h3-7,15-16,22H,2,8-13H2,1H3,(H,21,25)
• InChIKey: BZJSPVSQRXUYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5936894
• LogD (pH = 7.4): 0.57627124
• Log P: 2.563446
• Molar Refractivity: 110.7522 cm^3
• Polarizability: 37.816803 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -4.64
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5