3-cyclopropyl-5-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole

• ChemBase ID: 336964
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(n[nH]1)C1CC1)C2c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C26H26N4O2/c1-2-32-18-11-9-17(10-12-18)25-24-20(19-5-3-4-6-21(19)27-24)13-14-30(25)26(31)23-15-22(28-29-23)16-7-8-16/h3-6,9-12,15-16,25,27H,2,7-8,13-14H2,1H3,(H,28,29)
• InChIKey: ZZKQYZLNVNCBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-cyclopropyl-5-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole
• Synonyms: 2-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.172975
• LogD (pH = 7.4): 4.1708326
• Log P: 4.1730914
• Molar Refractivity: 124.8662 cm^3
• Polarizability: 48.23672 Å^3
• Polar Surface Area: 74.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.53
• LOG S: -7.12
• Polar Surface Area: 74.01 Å^2
• Rotatable Bonds: 3