1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 589493
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCCSC)C
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C21H23N5OS/c1-14-18(20(27)22-10-5-11-28-2)13-24-26(14)21-23-12-16-9-8-15-6-3-4-7-17(15)19(16)25-21/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,22,27)
• InChIKey: KLGNWYMEAHYPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6926374
• LogD (pH = 7.4): 3.6926463
• Log P: 3.6926465
• Molar Refractivity: 115.0365 cm^3
• Polarizability: 43.73091 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -6.71
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5