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

• ChemBase ID: 512479
• Molecular Formular: C23H26N6O3
• Molecular Mass: 434.49094
• Monoisotopic Mass: 434.20663872
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)NCc2nc3c(c(n2)C)CCCC3)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H26N6O3/c1-15-19-8-3-4-9-20(19)28-21(26-15)12-24-23(31)16-6-5-7-18(10-16)29-13-17(11-25-29)27-22(30)14-32-2/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3,(H,24,31)(H,27,30)
• InChIKey: SUQSGVOJHPTEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090876
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8469425
• LogD (pH = 7.4): 1.8470016
• Log P: 1.8470887
• Molar Refractivity: 122.1487 cm^3
• Polarizability: 45.562412 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.83
• LOG S: -6.28
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6