1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 612264
• Molecular Formular: C27H27N5O4
• Molecular Mass: 485.53438
• Monoisotopic Mass: 485.20630437
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)c2cnn(c2C)c2ncc3c(n2)c2ccccc2CC3)cc(c1OC)OC
• InChI: InChI=1S/C27H27N5O4/c1-16-21(26(33)28-13-17-11-22(34-2)25(36-4)23(12-17)35-3)15-30-32(16)27-29-14-19-10-9-18-7-5-6-8-20(18)24(19)31-27/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,33)
• InChIKey: IQTFOBRFWIFGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3,4,5-trimethoxybenzyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549501
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9358604
• LogD (pH = 7.4): 3.9358692
• Log P: 3.9358695
• Molar Refractivity: 137.2014 cm^3
• Polarizability: 52.292027 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.31
• LOG S: -6.9
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 4