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

• ChemBase ID: 502972
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(NCC1CC1)CC2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-22-21(26)20-18-12-17(23-13-15-8-9-15)10-11-19(18)25(24-20)14-16-6-4-3-5-7-16/h3-7,15,17,23H,2,8-14H2,1H3,(H,22,26)
• InChIKey: VPDKSMNECSYDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33608216
• LogD (pH = 7.4): 0.4269795
• Log P: 2.8784587
• Molar Refractivity: 115.483 cm^3
• Polarizability: 39.659184 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.285148

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -5.03
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6