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

• ChemBase ID: 341638
• Molecular Formular: C24H25ClN4O
• Molecular Mass: 420.9345
• Monoisotopic Mass: 420.17168912
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c(c3c([nH]2)cccc3)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C24H25ClN4O/c1-15-19(24(25)28(2)27-15)14-29-13-12-17-16-8-4-6-10-20(16)26-22(17)23(29)18-9-5-7-11-21(18)30-3/h4-11,23,26H,12-14H2,1-3H3
• InChIKey: XBCYGIGQSHMKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-{[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-4-{[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-dimethylpyrazole
• Synonyms: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.024702
• LogD (pH = 7.4): 4.199862
• Log P: 4.202622
• Molar Refractivity: 132.5337 cm^3
• Polarizability: 47.556293 Å^3
• Polar Surface Area: 46.08 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: 4.76
• LOG S: -5.43
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 3