N-[1-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 471295
• Molecular Formular: C26H26ClN5O3
• Molecular Mass: 491.96934
• Monoisotopic Mass: 491.1724174
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)Cn1ncc(c1)NC(=O)CCc1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C26H26ClN5O3/c1-35-24-5-3-2-4-17(24)6-9-25(33)29-19-13-28-32(14-19)16-26(34)31-11-10-23-21(15-31)20-12-18(27)7-8-22(20)30-23/h2-5,7-8,12-14,30H,6,9-11,15-16H2,1H3,(H,29,33)
• InChIKey: BPLUARGSUYQZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[1-(2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-{1-[2-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.036897
• LogD (pH = 7.4): 3.0368986
• Log P: 3.0369143
• Molar Refractivity: 147.1121 cm^3
• Polarizability: 52.314888 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.68
• LOG S: -6.89
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 6