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

• ChemBase ID: 473798
• Molecular Formular: C26H34N6O2
• Molecular Mass: 462.58716
• Monoisotopic Mass: 462.27432436
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(CC2)Cc1ccc(c2occc2)cc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H34N6O2/c1-30-13-2-4-22(19-30)26(33)27-12-10-24-28-29-25-11-14-31(15-16-32(24)25)18-20-6-8-21(9-7-20)23-5-3-17-34-23/h3,5-9,17,22H,2,4,10-16,18-19H2,1H3,(H,27,33)
• InChIKey: UQDIKKAFGYDFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[4-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(7-{[4-(furan-2-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1-methylpiperidine-3-carboxamide
• Synonyms: N-(2-{7-[4-(2-furyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.527456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.28269
• LogD (pH = 7.4): -1.0128665
• Log P: 1.5273238
• Molar Refractivity: 134.3814 cm^3
• Polarizability: 52.097084 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.55
• LOG S: -3.83
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 7