1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 427892
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCc1nncn1C
• InChI: InChI=1S/C17H18ClN5O/c1-22-10-19-21-15(22)5-6-16(24)23-8-7-14-12(9-23)11-3-2-4-13(18)17(11)20-14/h2-4,10,20H,5-9H2,1H3
• InChIKey: ABYUWXFZLMHGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 6-chloro-2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86463124
• LogD (pH = 7.4): 0.8648029
• Log P: 0.86480516
• Molar Refractivity: 94.8767 cm^3
• Polarizability: 36.229885 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.53
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3