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

• ChemBase ID: 447534
• Molecular Formular: C22H23N5O2S
• Molecular Mass: 421.51532
• Monoisotopic Mass: 421.157246
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C22H23N5O2S/c1-15(23-22(28)18-6-4-12-29-18)21-25-24-20-8-9-26(10-11-27(20)21)14-17-13-16-5-2-3-7-19(16)30-17/h2-7,12-13,15H,8-11,14H2,1H3,(H,23,28)
• InChIKey: XBPHFAJUQINSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(1-benzothiophen-2-ylmethyl)-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-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• Synonyms: N-{1-[7-(1-benzothien-2-ylmethyl)-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: 13.987585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4243665
• LogD (pH = 7.4): 1.3307413
• Log P: 2.4319553
• Molar Refractivity: 117.2621 cm^3
• Polarizability: 44.849586 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -4.77
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5