3-methyl-5-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole

• ChemBase ID: 701524
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1[nH]nc(c1)C)C2C(C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O/c1-11(2)18-17-14(13-6-4-5-7-15(13)20-17)8-9-23(18)19(24)16-10-12(3)21-22-16/h4-7,10-11,18,20H,8-9H2,1-3H3,(H,21,22)
• InChIKey: BMJIAVJNQOTUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.83698
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.713807
• LogD (pH = 7.4): 2.7124403
• Log P: 2.7139885
• Molar Refractivity: 95.3868 cm^3
• Polarizability: 36.85803 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.52
• LOG S: -4.56
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2