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

• ChemBase ID: 518461
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cn(nc1)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H22N4O/c1-25-13-15(12-23-25)14-26-10-9-19-18-7-2-3-8-20(18)24-21(19)22(26)16-5-4-6-17(27)11-16/h2-8,11-13,22,24,27H,9-10,14H2,1H3
• InChIKey: OZTXXFCIKDYQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2209237
• LogD (pH = 7.4): 3.5940933
• Log P: 3.6063023
• Molar Refractivity: 118.654 cm^3
• Polarizability: 42.0091 Å^3
• Polar Surface Area: 57.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.51
• Polar Surface Area: 57.08 Å^2
• Rotatable Bonds: 3