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

• ChemBase ID: 441898
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C27H33N5O2/c33-27(23-9-5-10-23)28-14-12-25-29-30-26-13-15-31(16-17-32(25)26)19-22-8-4-11-24(18-22)34-20-21-6-2-1-3-7-21/h1-4,6-8,11,18,23H,5,9-10,12-17,19-20H2,(H,28,33)
• InChIKey: KVKZLRCQCASESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[3-(benzyloxy)phenyl]methyl}-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-{[3-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• Synonyms: N-(2-{7-[3-(benzyloxy)benzyl]-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: 15.433582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5302722
• LogD (pH = 7.4): 2.291108
• Log P: 2.9684854
• Molar Refractivity: 134.358 cm^3
• Polarizability: 51.178207 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -5.48
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9