methyl 2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazol-4-yl)formamido]acetate

• ChemBase ID: 768096
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: n1(c(c(cn1)C(=O)NCC(=O)OC)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COC(=O)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C22H21N5O3/c1-30-18(28)12-23-21(29)17-11-25-27(20(17)14-7-8-14)22-24-10-15-9-6-13-4-2-3-5-16(13)19(15)26-22/h2-5,10-11,14H,6-9,12H2,1H3,(H,23,29)
• InChIKey: QYNIASRSQKWZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazol-4-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazol-4-yl)formamido]acetate
• Synonyms: methyl N-{[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.73205
• LogD (pH = 7.4): 2.7320564
• Log P: 2.7320569
• Molar Refractivity: 111.2463 cm^3
• Polarizability: 42.553493 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.2
• LOG S: -6.25
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 5