N-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 440432
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O2/c1-25(19-8-4-6-15-5-2-3-7-18(15)19)13-17-12-23-24-22(17)16-9-10-20-21(11-16)27-14-26-20/h2-3,5,7,9-12,19H,4,6,8,13-14H2,1H3,(H,23,24)
• InChIKey: JCWAVZRLJAMATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2989007
• LogD (pH = 7.4): 2.7877054
• Log P: 4.588402
• Molar Refractivity: 105.6136 cm^3
• Polarizability: 41.931652 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.19
• LOG S: -2.21
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4