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

• ChemBase ID: 669281
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cc(cc4)Cl)CC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H17ClN4O2/c1-11-2-5-19(27-11)17-9-18(24-23-17)20(26)25-7-6-16-14(10-25)13-8-12(21)3-4-15(13)22-16/h2-5,8-9,22H,6-7,10H2,1H3,(H,23,24)
• InChIKey: UEGSCTYAQRHJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-(5-methylfuran-2-yl)-2H-pyrazole
• Synonyms: 8-chloro-2-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.66141
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9464815
• LogD (pH = 7.4): 2.924196
• Log P: 2.946775
• Molar Refractivity: 104.6009 cm^3
• Polarizability: 41.01589 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.21
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2