N-(furan-2-ylmethyl)-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 754198
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1occc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O2/c1-3-8-26-19-7-6-16(22-15-17-5-4-13-28-17)14-18(19)20(23-26)21(27)25-11-9-24(2)10-12-25/h4-5,13,16,22H,3,6-12,14-15H2,1-2H3
• InChIKey: WPFKSWCPOQRADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2-furylmethyl)-3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.51
• LOG S: -2.92
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 121.4027 cm^3
• Polarizability: 41.740368 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0390465
• LogD (pH = 7.4): 0.80392194
• Log P: 1.7514462