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

• ChemBase ID: 624229
• Molecular Formular: C26H25N5O
• Molecular Mass: 423.5096
• Monoisotopic Mass: 423.20591045
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)CCc1ccccc1
• InChI: InChI=1S/C26H25N5O/c1-18-23(25(32)30(2)15-14-19-8-4-3-5-9-19)17-28-31(18)26-27-16-21-13-12-20-10-6-7-11-22(20)24(21)29-26/h3-11,16-17H,12-15H2,1-2H3
• InChIKey: PBDYYZNEIZRBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9212117
• LogD (pH = 7.4): 4.9212203
• Log P: 4.921221
• Molar Refractivity: 127.4635 cm^3
• Polarizability: 48.444378 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.04
• LOG S: -6.64
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5