3,5-dimethyl-1-[(4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)methyl]-1H-pyrazole

• ChemBase ID: 792006
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)c1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H24N4O/c1-16-13-17(2)28(26-16)14-18-7-9-19(10-8-18)24(29)27-12-11-23-21(15-27)20-5-3-4-6-22(20)25-23/h3-10,13,25H,11-12,14-15H2,1-2H3
• InChIKey: IWCVCCODAMHZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[(4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-[(4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)methyl]pyrazole
• Synonyms: 2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.306158
• LogD (pH = 7.4): 3.3088913
• Log P: 3.308926
• Molar Refractivity: 127.1836 cm^3
• Polarizability: 44.45908 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -4.33
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3