4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide

• ChemBase ID: 467948
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc3c(c(n2)C)CCCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C22H25N5O/c1-14-12-15(2)27(26-14)18-10-8-17(9-11-18)22(28)23-13-21-24-16(3)19-6-4-5-7-20(19)25-21/h8-12H,4-7,13H2,1-3H3,(H,23,28)
• InChIKey: IDSVEWJEMIITJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.133833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1023479
• LogD (pH = 7.4): 3.1037805
• Log P: 3.1037989
• Molar Refractivity: 110.5735 cm^3
• Polarizability: 41.650616 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.98
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4