[(2-butoxy-3-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 863042
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(c(OC)ccc1)OCCCC)C
• Canonical SMILES: CCCCOc1c(cccc1OC)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H31N3O2/c1-4-5-13-26-21-16(9-8-12-20(21)25-3)14-24(2)15-19-17-10-6-7-11-18(17)22-23-19/h8-9,12H,4-7,10-11,13-15H2,1-3H3,(H,22,23)
• InChIKey: SOTFXRSQYGQXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butoxy-3-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: [(2-butoxy-3-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: (2-butoxy-3-methoxybenzyl)methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.356924
• LogD (pH = 7.4): 4.213871
• Log P: 4.2496758
• Molar Refractivity: 106.6922 cm^3
• Polarizability: 40.818844 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -4.38
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 9