4-(1,3-benzothiazol-2-yl)-N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 749017
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Nc2nnn(c2)CC)CCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N7OS/c1-2-24-12-15(20-21-24)19-16(25)22-8-5-9-23(11-10-22)17-18-13-6-3-4-7-14(13)26-17/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,19,25)
• InChIKey: MKRRNEFKLZWNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-N-(1-ethyl-1,2,3-triazol-4-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(1,3-benzothiazol-2-yl)-N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.869388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9452262
• LogD (pH = 7.4): 2.945542
• Log P: 2.945688
• Molar Refractivity: 113.6716 cm^3
• Polarizability: 38.557865 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.55
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3