N-(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 616936
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)CCCN(C(=O)c1[nH]nnc1)C
• Canonical SMILES: CN(C(=O)c1cnn[nH]1)CCCN1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c1-25(21(27)18-15-22-24-23-18)13-6-14-26-19-9-4-2-7-16(19)11-12-17-8-3-5-10-20(17)26/h2-5,7-10,15H,6,11-14H2,1H3,(H,22,23,24)
• InChIKey: NRRVLAVQWBBAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methyl-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.136454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1150925
• LogD (pH = 7.4): 2.0772738
• Log P: 3.202947
• Molar Refractivity: 107.4692 cm^3
• Polarizability: 39.590424 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -5.38
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5