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

• ChemBase ID: 627802
• 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)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C24H25ClN4O/c1-15-20(24(25)28(2)27-15)14-29-12-11-19-18-9-4-5-10-21(18)26-22(19)23(29)16-7-6-8-17(13-16)30-3/h4-10,13,23,26H,11-12,14H2,1-3H3
• InChIKey: QDRXZFYNAUNQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-{[1-(3-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-(3-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-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9743445
• LogD (pH = 7.4): 4.198857
• Log P: 4.202622
• Molar Refractivity: 132.5337 cm^3
• Polarizability: 47.55604 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: -5.28
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 3