5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-pyrazole

• ChemBase ID: 619915
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1n(ncc1)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H18N4O2/c1-20-16(5-7-18-20)17(22)21-8-6-15-13(10-21)12-9-11(23-2)3-4-14(12)19-15/h3-5,7,9,19H,6,8,10H2,1-2H3
• InChIKey: QDJXRKUYPXCZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylpyrazole
• Synonyms: 8-methoxy-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0158366
• LogD (pH = 7.4): 1.0158513
• Log P: 1.0158514
• Molar Refractivity: 99.1705 cm^3
• Polarizability: 33.83799 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -4.21
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 1