3-(1-benzofuran-2-yl)-4-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole

• ChemBase ID: 498447
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1c(c2oc3c(c2)cccc3)n[nH]c1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C24H22N4O2/c1-29-17-6-7-20-18(11-17)19-14-28(9-8-21(19)26-20)13-16-12-25-27-24(16)23-10-15-4-2-3-5-22(15)30-23/h2-7,10-12,26H,8-9,13-14H2,1H3,(H,25,27)
• InChIKey: MKQQFZCQJIGDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-4-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-4-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole
• Synonyms: 2-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.192607
• LogD (pH = 7.4): 3.5744224
• Log P: 3.727779
• Molar Refractivity: 117.2307 cm^3
• Polarizability: 47.979904 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.71
• LOG S: -4.89
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3