1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 501380
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCCn1nccc1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCCn1cccn1
• InChI: InChI=1S/C18H19ClN4O/c19-13-4-5-16-14(11-13)15-12-22(10-6-17(15)21-16)18(24)3-1-8-23-9-2-7-20-23/h2,4-5,7,9,11,21H,1,3,6,8,10,12H2
• InChIKey: VBGDHXSGLUYKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrazol-1-yl)butan-1-one
• Synonyms: 8-chloro-2-[4-(1H-pyrazol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2035043
• LogD (pH = 7.4): 2.2036388
• Log P: 2.2036407
• Molar Refractivity: 105.9174 cm^3
• Polarizability: 37.158745 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -4.09
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4