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

• ChemBase ID: 377244
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H37N5O/c1-19(2)21-10-8-20(9-11-21)18-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)22-6-4-3-5-7-22/h8-11,19,22H,3-7,12-18H2,1-2H3,(H,26,31)
• InChIKey: MUDAPYIUTYQDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[4-(propan-2-yl)phenyl]methyl}-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-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• Synonyms: N-{2-[7-(4-isopropylbenzyl)-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: 15.579287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0086296
• LogD (pH = 7.4): 2.7788038
• Log P: 3.53583
• Molar Refractivity: 126.675 cm^3
• Polarizability: 48.201817 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -5.4
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6