5-(1-benzofuran-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,2,4-triazin-3-amine

• ChemBase ID: 545109
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: C1CCc2c(CC1)c(n[nH]2)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-2-7-14-15(8-3-1)24-25-16(14)11-21-20-23-17(12-22-26-20)19-10-13-6-4-5-9-18(13)27-19/h4-6,9-10,12H,1-3,7-8,11H2,(H,24,25)(H,21,23,26)
• InChIKey: LDYUDOQRBMNNII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.600649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.104659
• LogD (pH = 7.4): 3.104748
• Log P: 3.1047754
• Molar Refractivity: 106.1007 cm^3
• Polarizability: 40.716614 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.92
• LOG S: -5.71
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4