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

• ChemBase ID: 480865
• Molecular Formular: C25H23N5O
• Molecular Mass: 409.48302
• Monoisotopic Mass: 409.19026038
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCc1ccccc1
• InChI: InChI=1S/C25H23N5O/c1-17-22(24(31)26-14-18-8-3-2-4-9-18)16-28-30(17)25-27-15-20-12-7-11-19-10-5-6-13-21(19)23(20)29-25/h2-6,8-10,13,15-16H,7,11-12,14H2,1H3,(H,26,31)
• InChIKey: WWLCUKVRQMSAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8534427
• LogD (pH = 7.4): 4.8534517
• Log P: 4.853452
• Molar Refractivity: 122.4128 cm^3
• Polarizability: 46.59762 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -7.12
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4