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

• ChemBase ID: 692620
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-13-16-5-3-4-6-17(16)24-20(23-13)12-22-21(27)19-11-18(25-26-19)14-7-9-15(28-2)10-8-14/h7-11H,3-6,12H2,1-2H3,(H,22,27)(H,25,26)
• InChIKey: RIPVHTQDNFZERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.45243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7827885
• LogD (pH = 7.4): 2.779268
• Log P: 2.782994
• Molar Refractivity: 107.2629 cm^3
• Polarizability: 41.32753 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5