N-{2-[7-(naphthalen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

• ChemBase ID: 496526
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H29N5O/c30-24(20-6-3-7-20)25-12-10-22-26-27-23-11-13-28(14-15-29(22)23)17-18-8-9-19-4-1-2-5-21(19)16-18/h1-2,4-5,8-9,16,20H,3,6-7,10-15,17H2,(H,25,30)
• InChIKey: HAWQVQJYFSEDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(naphthalen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-{2-[7-(naphthalen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide
• Synonyms: N-{2-[7-(2-naphthylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06504872
• LogD (pH = 7.4): 1.6980892
• Log P: 2.3911602
• Molar Refractivity: 119.7324 cm^3
• Polarizability: 46.58955 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -4.71
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6