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

• ChemBase ID: 370135
• Molecular Formular: C27H31N5O2
• Molecular Mass: 457.56734
• Monoisotopic Mass: 457.24777526
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(cc1)cccc3)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2)NC(=O)c1ccco1)C
• InChI: InChI=1S/C27H31N5O2/c1-19(2)16-23(28-27(33)24-8-5-15-34-24)26-30-29-25-11-12-31(13-14-32(25)26)18-20-9-10-21-6-3-4-7-22(21)17-20/h3-10,15,17,19,23H,11-14,16,18H2,1-2H3,(H,28,33)
• InChIKey: KFOILDGULDYFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-methyl-1-[7-(naphthalen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide
• IUPAC Traditional name: N-{3-methyl-1-[7-(naphthalen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide
• Synonyms: N-{3-methyl-1-[7-(2-naphthylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2610263
• LogD (pH = 7.4): 3.0171385
• Log P: 3.667078
• Molar Refractivity: 134.2617 cm^3
• Polarizability: 51.71117 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.4
• LOG S: -5.65
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6