5-(cycloheptylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 537641
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C23H34N4O2/c1-3-27-21-11-10-19(24-18-8-6-4-5-7-9-18)14-20(21)22(25-27)23(28)26(2)15-17-12-13-29-16-17/h12-13,16,18-19,24H,3-11,14-15H2,1-2H3
• InChIKey: DNYVQQVVGQDYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cycloheptylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(cycloheptylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(cycloheptylamino)-1-ethyl-N-(3-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47922805
• LogD (pH = 7.4): 1.0548999
• Log P: 3.7056425
• Molar Refractivity: 126.5663 cm^3
• Polarizability: 43.889805 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -4.5
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5