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

• ChemBase ID: 779410
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1cscc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C20H29N5OS/c26-20(17-4-2-1-3-5-17)21-9-6-18-22-23-19-7-10-24(11-12-25(18)19)14-16-8-13-27-15-16/h8,13,15,17H,1-7,9-12,14H2,(H,21,26)
• InChIKey: QZFVBGUTKWWEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39473614
• LogD (pH = 7.4): 1.3693943
• Log P: 2.0712628
• Molar Refractivity: 109.59 cm^3
• Polarizability: 41.416607 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: 1.23
• LOG S: -4.01
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6