{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 604028
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(c2c(CN(CC3CC3)CC3OCCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: C1COC(C1)CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)CC1CC1
• InChI: InChI=1S/C21H25N3O2/c1-2-6-19-16(4-1)10-20(26-19)21-17(11-22-23-21)13-24(12-15-7-8-15)14-18-5-3-9-25-18/h1-2,4,6,10-11,15,18H,3,5,7-9,12-14H2,(H,22,23)
• InChIKey: MSQFXESJFBDWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2413187
• LogD (pH = 7.4): 1.7309805
• Log P: 3.530193
• Molar Refractivity: 101.9676 cm^3
• Polarizability: 41.69992 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -3.58
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 7