1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[(2-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 742074
• Molecular Formular: C26H25N5O2
• Molecular Mass: 439.509
• Monoisotopic Mass: 439.20082507
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H25N5O2/c1-17-22(25(32)27-14-19-9-4-6-13-23(19)33-2)16-29-31(17)26-28-15-20-11-7-10-18-8-3-5-12-21(18)24(20)30-26/h3-6,8-9,12-13,15-16H,7,10-11,14H2,1-2H3,(H,27,32)
• InChIKey: GKFHUCMXNKPWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[(2-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[(2-methoxyphenyl)methyl]-5-methylpyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-methoxybenzyl)-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6957717
• LogD (pH = 7.4): 4.6957803
• Log P: 4.6957808
• Molar Refractivity: 128.876 cm^3
• Polarizability: 49.100792 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.5
• LOG S: -7.1
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4