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

• ChemBase ID: 655550
• Molecular Formular: C24H23N5O2
• Molecular Mass: 413.47172
• Monoisotopic Mass: 413.185175
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(C(=O)NC(c2occc2)C)cn1)C
• Canonical SMILES: CC(c1ccco1)NC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C24H23N5O2/c1-15(21-11-6-12-31-21)27-23(30)20-14-26-29(16(20)2)24-25-13-18-9-5-8-17-7-3-4-10-19(17)22(18)28-24/h3-4,6-7,10-15H,5,8-9H2,1-2H3,(H,27,30)
• InChIKey: RTLOANYXUDMSQD-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-[1-(furan-2-yl)ethyl]-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-[1-(furan-2-yl)ethyl]-5-methylpyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[1-(2-furyl)ethyl]-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3302646
• LogD (pH = 7.4): 4.330273
• Log P: 4.3302736
• Molar Refractivity: 119.2225 cm^3
• Polarizability: 45.281857 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.07
• LOG S: -6.75
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4