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

• ChemBase ID: 601725
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1c(n(nc1)C)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H28N4O2/c1-16-17(14-26-28(16)2)15-29-13-12-19-18-8-5-6-10-21(18)27-23(19)24(29)20-9-7-11-22(30-3)25(20)31-4/h5-11,14,24,27H,12-13,15H2,1-4H3
• InChIKey: QPLJWZCLMPMVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3842762
• LogD (pH = 7.4): 3.7855868
• Log P: 3.7940865
• Molar Refractivity: 134.7492 cm^3
• Polarizability: 48.186756 Å^3
• Polar Surface Area: 55.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.57
• LOG S: -5.05
• Polar Surface Area: 55.31 Å^2
• Rotatable Bonds: 3