N'-cycloheptyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}butanediamide

• ChemBase ID: 608106
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NCc1nnc2n1CCCCC2)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-18(11-12-19(26)21-15-8-4-1-2-5-9-15)20-14-17-23-22-16-10-6-3-7-13-24(16)17/h15H,1-14H2,(H,20,25)(H,21,26)
• InChIKey: OBSQNVPYNDZRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}succinamide
• Synonyms: N-cycloheptyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.625908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86003906
• LogD (pH = 7.4): 0.86041707
• Log P: 0.86042213
• Molar Refractivity: 101.1353 cm^3
• Polarizability: 38.39567 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.76
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6