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

• ChemBase ID: 403896
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(C)C)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-19(2)30(14-21-12-27-29(3)13-21)16-23-17-31(15-20-7-5-4-6-8-20)28-26(23)22-9-10-24-25(11-22)33-18-32-24/h4-13,17,19H,14-16,18H2,1-3H3
• InChIKey: VZSSJGQOECMRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}(isopropyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8847225
• LogD (pH = 7.4): 3.6528084
• Log P: 4.649001
• Molar Refractivity: 151.3312 cm^3
• Polarizability: 50.809917 Å^3
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.97
• LOG S: -3.41
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 7