1-cycloheptyl-6-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide

• ChemBase ID: 507023
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n12c(nnc1CCC2)CNC(=O)C1CN(C(=O)CC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H29N5O2/c25-18-10-9-14(13-24(18)15-6-3-1-2-4-7-15)19(26)20-12-17-22-21-16-8-5-11-23(16)17/h14-15H,1-13H2,(H,20,26)
• InChIKey: SFAAQVSWVXWRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-6-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-6-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41994742
• LogD (pH = 7.4): 0.4203166
• Log P: 0.4203217
• Molar Refractivity: 99.5189 cm^3
• Polarizability: 37.67632 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.36
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4