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

• ChemBase ID: 571939
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: O=C(c1ccco1)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C27H29N5O2/c1-19-7-3-4-10-23(19)22-9-5-8-21(17-22)18-31-13-12-25-29-30-26(32(25)15-14-31)20(2)28-27(33)24-11-6-16-34-24/h3-11,16-17,20H,12-15,18H2,1-2H3,(H,28,33)
• InChIKey: WHDAHFNAHJSWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1761148
• LogD (pH = 7.4): 2.9325306
• Log P: 3.584138
• Molar Refractivity: 134.3153 cm^3
• Polarizability: 51.393326 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -5.89
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6