3-(2-fluorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 601740
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2[nH]nc(c2)c2ccccc2F)nc2c1CCCC2
• InChI: InChI=1S/C20H20FN5O/c1-12-13-6-3-5-9-16(13)24-19(23-12)11-22-20(27)18-10-17(25-26-18)14-7-2-4-8-15(14)21/h2,4,7-8,10H,3,5-6,9,11H2,1H3,(H,22,27)(H,25,26)
• InChIKey: VLSHPBRDHGJHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.069142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1257915
• LogD (pH = 7.4): 3.1171033
• Log P: 3.1260488
• Molar Refractivity: 101.0161 cm^3
• Polarizability: 38.47896 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.31
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4