5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 659361
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1[nH]c(=O)c2c(n1)cccc2)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1nc2ccccc2c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C20H21N5O3/c1-2-9-25-16-8-7-12(10-14(16)18(24-25)20(27)28)21-11-17-22-15-6-4-3-5-13(15)19(26)23-17/h2-6,12,21H,1,7-11H2,(H,27,28)(H,22,23,26)
• InChIKey: NWJQZEREHGXGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[(4-oxo-3H-quinazolin-2-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.056747
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6663046
• LogD (pH = 7.4): -0.7746068
• Log P: -0.6679912
• Molar Refractivity: 117.4544 cm^3
• Polarizability: 38.887543 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.13
• LOG S: -2.93
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 6