3-(5-methylthiophen-2-yl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase ID: 788383
• Molecular Formular: C20H18N4OS
• Molecular Mass: 362.44812
• Monoisotopic Mass: 362.12013222
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H18N4OS/c1-12-6-7-19(26-12)17-10-18(23-22-17)20(25)24-9-8-16-14(11-24)13-4-2-3-5-15(13)21-16/h2-7,10,21H,8-9,11H2,1H3,(H,22,23)
• InChIKey: KPVVNPGVFCPOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.959725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5057795
• LogD (pH = 7.4): 3.4944165
• Log P: 3.5059311
• Molar Refractivity: 104.2017 cm^3
• Polarizability: 40.95403 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.34
• LOG S: -3.84
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2