3-{[7-(5-ethylthiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine

• ChemBase ID: 427395
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n12c(nnc1CCN(C(=O)c1cc(sc1)CC)CC2)Cc1cnccc1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H21N5OS/c1-2-16-11-15(13-26-16)19(25)23-7-5-17-21-22-18(24(17)9-8-23)10-14-4-3-6-20-12-14/h3-4,6,11-13H,2,5,7-10H2,1H3
• InChIKey: IVKIXNZPCDLDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[7-(5-ethylthiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[7-(5-ethylthiophene-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• Synonyms: 7-[(5-ethyl-3-thienyl)carbonyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7325712
• LogD (pH = 7.4): 1.8872242
• Log P: 1.8897235
• Molar Refractivity: 103.3593 cm^3
• Polarizability: 38.07104 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -1.47
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4