4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 605086
• Molecular Formular: C19H15ClN6O
• Molecular Mass: 378.815
• Monoisotopic Mass: 378.09958681
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)c1cc(n3cnnc3)ncc1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H15ClN6O/c20-13-1-2-16-14(8-13)15-9-25(6-4-17(15)24-16)19(27)12-3-5-21-18(7-12)26-10-22-23-11-26/h1-3,5,7-8,10-11,24H,4,6,9H2
• InChIKey: BTOCABNOWIEAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 8-chloro-2-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6088965
• LogD (pH = 7.4): 1.6092002
• Log P: 1.6092042
• Molar Refractivity: 115.0524 cm^3
• Polarizability: 39.25869 Å^3
• Polar Surface Area: 79.7 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: 0.88
• LOG S: -2.71
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2