6-chloro-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 659784
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H17ClN4O/c19-13-5-1-3-10-12-9-23(8-7-14(12)20-16(10)13)18(24)17-11-4-2-6-15(11)21-22-17/h1,3,5,20H,2,4,6-9H2,(H,21,22)
• InChIKey: ZPYVEVSKLIWIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 6-chloro-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 6-chloro-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.803761
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8915157
• LogD (pH = 7.4): 2.8915195
• Log P: 2.8915198
• Molar Refractivity: 94.9593 cm^3
• Polarizability: 36.087845 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.37
• LOG S: -3.71
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 1