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

• ChemBase ID: 582268
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2nc3c(c(n2)C)CCCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C23H27N5O/c1-15-12-16(2)28(27-15)14-18-8-10-19(11-9-18)23(29)24-13-22-25-17(3)20-6-4-5-7-21(20)26-22/h8-12H,4-7,13-14H2,1-3H3,(H,24,29)
• InChIKey: DNNRZVQOFXVCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.782976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1751595
• LogD (pH = 7.4): 3.1780272
• Log P: 3.1780639
• Molar Refractivity: 125.7278 cm^3
• Polarizability: 42.733803 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.91
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5