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

• ChemBase ID: 319640
• Molecular Formular: C20H26ClN5O
• Molecular Mass: 387.90634
• Monoisotopic Mass: 387.18258816
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClN5O/c21-17-6-1-3-15(13-17)14-25-10-8-19-24-23-18(26(19)12-11-25)7-9-22-20(27)16-4-2-5-16/h1,3,6,13,16H,2,4-5,7-12,14H2,(H,22,27)
• InChIKey: OOCRTXAQRBUETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(3-chlorophenyl)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-chlorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• Synonyms: N-{2-[7-(3-chlorobenzyl)-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: 15.414433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42264536
• LogD (pH = 7.4): 1.3368443
• Log P: 2.005728
• Molar Refractivity: 108.087 cm^3
• Polarizability: 40.94711 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: 0.72
• LOG S: -4.28
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6