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

• ChemBase ID: 697010
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1n[nH]cc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C22H22N4O/c1-27-17-6-4-5-15(13-17)22-21-19(18-7-2-3-8-20(18)24-21)10-12-26(22)14-16-9-11-23-25-16/h2-9,11,13,22,24H,10,12,14H2,1H3,(H,23,25)
• InChIKey: NKAGUQDPGAAAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.573976
• LogD (pH = 7.4): 3.7079856
• Log P: 3.7099922
• Molar Refractivity: 107.3981 cm^3
• Polarizability: 42.168156 Å^3
• Polar Surface Area: 56.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -3.98
• Polar Surface Area: 56.94 Å^2
• Rotatable Bonds: 3