3-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole

• ChemBase ID: 627091
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1n[nH]cc1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C23H24N4O2/c1-28-20-9-5-7-18(23(20)29-2)22-21-17(16-6-3-4-8-19(16)25-21)11-13-27(22)14-15-10-12-24-26-15/h3-10,12,22,25H,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: XUKXENPIDSOFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 3-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• Synonyms: 1-(2,3-dimethoxyphenyl)-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.49867
• LogD (pH = 7.4): 3.5516024
• Log P: 3.552321
• Molar Refractivity: 113.8613 cm^3
• Polarizability: 44.660725 Å^3
• Polar Surface Area: 66.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -3.99
• Polar Surface Area: 66.17 Å^2
• Rotatable Bonds: 3